4,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one

C20H26O6 — CID 72994054

IUPAC4,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one
SMILESC=C1C(=O)C23CC1C(O)C=C2C12COC3(O)C(O)C1C(C)(C)CCC2O
InChIInChI=1S/C20H26O6/c1-9-10-7-19(15(9)23)12(6-11(10)21)18-8-26-20(19,25)16(24)14(18)17(2,3)5-4-13(18)22/h6,10-11,13-14,16,21-22,24-25H,1,4-5,7-8H2,2-3H3
InChIKeySVTYNLHLUMQZRM-UHFFFAOYSA-N
MW362.42 g/mol
LogP0.30
Rot. Bonds

About 4,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one

4,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one (PubChem CID 72994054) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is 4,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one.

Molecular Properties

Compound Name4,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one
PubChem CID72994054
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name4,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one
SMILESC=C1C(=O)C23CC1C(O)C=C2C12COC3(O)C(O)C1C(C)(C)CCC2O
InChIInChI=1S/C20H26O6/c1-9-10-7-19(15(9)23)12(6-11(10)21)18-8-26-20(19,25)16(24)14(18)17(2,3)5-4-13(18)22/h6,10-11,13-14,16,21-22,24-25H,1,4-5,7-8H2,2-3H3
InChIKeySVTYNLHLUMQZRM-UHFFFAOYSA-N
XLogP0.30
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one
CID 78167411
(1S,5S,10S,11R,15R,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 162698285
(1S,2S,9R,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 44891247
(1S,2S,8S,9S,11R)-3,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 154790650
(1S,2S,5S,8R,9S,10S,11R,14S,15S,18R)-9,10,14,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 121250141
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
CID 163004732
(1R,2R,5S,8R,9R,10R,11S,15R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 125463152
(1S,2S,5S,8S,9R,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 124636605
(1R,2S,5S,8R,9S,11R,15S,18R)-3,9,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 11726283
(1S,2S,5S,8R,10S,11R,15S,16R,18R)-9,10,15,16,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 163185140
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate
CID 90680845
[(1S,2S,3S,5S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 162896411

Frequently Asked Questions

What is the IUPAC name of 4,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one?
The IUPAC name of 4,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one (CID 72994054) is 4,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one.
What is the SMILES notation for 4,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one?
The canonical SMILES for 4,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one is C=C1C(=O)C23CC1C(O)C=C2C12COC3(O)C(O)C1C(C)(C)CCC2O.
What is the InChIKey of 4,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one?
The InChIKey is SVTYNLHLUMQZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-9-10-7-19(15(9)23)12(6-11(10)21)18-8-26-20(19,25)16(24)14(18)17(2,3)5-4-13(18)22/h6,10-11,13-14,16,21-22,24-25H,1,4-5,7-8H2,2-3H3.
What are the key properties of 4,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one?
4,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one has a molecular weight of 362.42 g/mol, XLogP of 0.30, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one is sourced from PubChem (CID 72994054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).