15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one

C21H28O2 — CID 143236815

IUPAC15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one
SMILESCC12CCC(=O)C=C1C=CC1CC2=CCC2(C)C(O)CCCC12
InChIInChI=1S/C21H28O2/c1-20-11-9-17(22)13-15(20)7-6-14-12-16(20)8-10-21(2)18(14)4-3-5-19(21)23/h6-8,13-14,18-19,23H,3-5,9-12H2,1-2H3
InChIKeyHGEPMFOAPKRYQS-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.36
Rot. Bonds

About 15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one

15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one (PubChem CID 143236815) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one.

Molecular Properties

Compound Name15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one
PubChem CID143236815
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one
SMILESCC12CCC(=O)C=C1C=CC1CC2=CCC2(C)C(O)CCCC12
InChIInChI=1S/C21H28O2/c1-20-11-9-17(22)13-15(20)7-6-14-12-16(20)8-10-21(2)18(14)4-3-5-19(21)23/h6-8,13-14,18-19,23H,3-5,9-12H2,1-2H3
InChIKeyHGEPMFOAPKRYQS-UHFFFAOYSA-N
XLogP4.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one with MolForge

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Related Compounds

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actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
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CID 143419655
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CID 11441305
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-prop-1-ynyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139635641
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CID 163014958
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CID 67741661
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(4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one
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Frequently Asked Questions

What is the IUPAC name of 15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one?
The IUPAC name of 15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one (CID 143236815) is 15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one.
What is the SMILES notation for 15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one?
The canonical SMILES for 15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one is CC12CCC(=O)C=C1C=CC1CC2=CCC2(C)C(O)CCCC12.
What is the InChIKey of 15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one?
The InChIKey is HGEPMFOAPKRYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-20-11-9-17(22)13-15(20)7-6-14-12-16(20)8-10-21(2)18(14)4-3-5-19(21)23/h6-8,13-14,18-19,23H,3-5,9-12H2,1-2H3.
What are the key properties of 15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one?
15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one has a molecular weight of 312.45 g/mol, XLogP of 4.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one is sourced from PubChem (CID 143236815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).