Mrv0541 02241205382D          

 21 25  0  0  0  0            999 V2000
   -0.8167    0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -2.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    0.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    0.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395   -1.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -2.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -1.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -2.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940   -0.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3089

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=C)C1C2OC(=O)C1C1(O)C3OC3C3(CO3)C1(C)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3

> <INCHI_KEY>
CCAZWUJBLXKBAY-UHFFFAOYSA-N

> <FORMULA>
C15H18O6

> <MOLECULAR_WEIGHT>
294.2998

> <EXACT_MASS>
294.110338308

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.22772686567555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2',8'-dihydroxy-7'-methyl-12'-(prop-1-en-2-yl)-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0²,⁷.0³,⁵]dodecane]-11'-one

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.6623660140000003

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.691762241604096

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.692023026665279

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4424907047101714

> <JCHEM_POLAR_SURFACE_AREA>
91.82000000000001

> <JCHEM_REFRACTIVITY>
67.4668

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',8'-dihydroxy-7'-methyl-12'-(prop-1-en-2-yl)-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0²,⁷.0³,⁵]dodecane]-11'-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3089

> <NAME>
Tutin

> <CAS>
2571-22-4

> <SYNONYMS>
Toot poison; Tutine; TUTU

> <TYPES>
Organic Compound; Ether; Ester; Plant Toxin; Natural Compound

$$$$