(6R,9S,10R,11R,12S,15R)-4-methylhexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-3,7,13-trien-2-one

C16H14O — CID 98556963

IUPAC(6R,9S,10R,11R,12S,15R)-4-methylhexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-3,7,13-trien-2-one
SMILESCC1=CC(=O)C23[C@@H]4C=C[C@H]5[C@H]4[C@@H]4[C@@H](C=C[C@@H]42)C153
InChIInChI=1S/C16H14O/c1-7-6-12(17)16-10-4-2-8-13(10)14-9(15(7,8)16)3-5-11(14)16/h2-6,8-11,13-14H,1H3/t8-,9+,10+,11-,13-,14-,15?,16?/m1/s1
InChIKeyBVWKKZLOECBDCT-OOGWZFQLSA-N
MW222.29 g/mol
LogP2.37
Rot. Bonds

About (6R,9S,10R,11R,12S,15R)-4-methylhexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-3,7,13-trien-2-one

(6R,9S,10R,11R,12S,15R)-4-methylhexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-3,7,13-trien-2-one (PubChem CID 98556963) has the molecular formula C16H14O and a molecular weight of 222.29 g/mol. Its IUPAC name is (6R,9S,10R,11R,12S,15R)-4-methylhexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-3,7,13-trien-2-one.

Molecular Properties

Compound Name(6R,9S,10R,11R,12S,15R)-4-methylhexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-3,7,13-trien-2-one
PubChem CID98556963
Molecular FormulaC16H14O
Molecular Weight222.29 g/mol
Exact Mass222.10
IUPAC Name(6R,9S,10R,11R,12S,15R)-4-methylhexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-3,7,13-trien-2-one
SMILESCC1=CC(=O)C23[C@@H]4C=C[C@H]5[C@H]4[C@@H]4[C@@H](C=C[C@@H]42)C153
InChIInChI=1S/C16H14O/c1-7-6-12(17)16-10-4-2-8-13(10)14-9(15(7,8)16)3-5-11(14)16/h2-6,8-11,13-14H,1H3/t8-,9+,10+,11-,13-,14-,15?,16?/m1/s1
InChIKeyBVWKKZLOECBDCT-OOGWZFQLSA-N
XLogP2.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (6R,9S,10R,11R,12S,15R)-4-methylhexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-3,7,13-trien-2-one with MolForge

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Related Compounds

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CID 98556936
(1R,6R)-9-methyltricyclo[4.3.3.01,6]dodec-8-en-7-one
CID 101241760
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CID 117069471
2,2,5,6-tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 10329660
7,9-bis(trimethylsilyl)tetracyclo[4.3.0.02,9.05,7]non-3-en-8-one
CID 85424284
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(5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one
CID 132820609
4,5-dimethylspiro[2.4]hept-5-en-7-one
CID 102097578
4-methylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 4534981
(1R,6S,10R)-5,5,9,10-tetramethyltricyclo[4.3.3.01,6]dodec-8-en-7-one
CID 15966563
(1S,2S,3S,4R,5R,7S,8R,9S,11R,12R,13R,15S)-octacyclo[10.3.2.12,8.02,11.03,7.04,11.05,9.013,15]octadec-16-ene-10,18-dione
CID 101237452

Frequently Asked Questions

What is the IUPAC name of (6R,9S,10R,11R,12S,15R)-4-methylhexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-3,7,13-trien-2-one?
The IUPAC name of (6R,9S,10R,11R,12S,15R)-4-methylhexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-3,7,13-trien-2-one (CID 98556963) is (6R,9S,10R,11R,12S,15R)-4-methylhexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-3,7,13-trien-2-one.
What is the SMILES notation for (6R,9S,10R,11R,12S,15R)-4-methylhexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-3,7,13-trien-2-one?
The canonical SMILES for (6R,9S,10R,11R,12S,15R)-4-methylhexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-3,7,13-trien-2-one is CC1=CC(=O)C23[C@@H]4C=C[C@H]5[C@H]4[C@@H]4[C@@H](C=C[C@@H]42)C153.
What is the InChIKey of (6R,9S,10R,11R,12S,15R)-4-methylhexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-3,7,13-trien-2-one?
The InChIKey is BVWKKZLOECBDCT-OOGWZFQLSA-N. The full InChI is InChI=1S/C16H14O/c1-7-6-12(17)16-10-4-2-8-13(10)14-9(15(7,8)16)3-5-11(14)16/h2-6,8-11,13-14H,1H3/t8-,9+,10+,11-,13-,14-,15?,16?/m1/s1.
What are the key properties of (6R,9S,10R,11R,12S,15R)-4-methylhexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-3,7,13-trien-2-one?
(6R,9S,10R,11R,12S,15R)-4-methylhexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-3,7,13-trien-2-one has a molecular weight of 222.29 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S,10R,11R,12S,15R)-4-methylhexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-3,7,13-trien-2-one is sourced from PubChem (CID 98556963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).