(1S,6S,7R,9R)-7-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-one

C13H16O2 — CID 12002654

IUPAC(1S,6S,7R,9R)-7-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-one
SMILESC=C1C[C@@]23C=CC(=O)C[C@@H]2[C@H](O)C[C@H]1C3
InChIInChI=1S/C13H16O2/c1-8-6-13-3-2-10(14)5-11(13)12(15)4-9(8)7-13/h2-3,9,11-12,15H,1,4-7H2/t9-,11+,12+,13+/m0/s1
InChIKeyXHKPSWZGGKDGJL-WKSBVSIWSA-N
MW204.27 g/mol
LogP1.85
Rot. Bonds

About (1S,6S,7R,9R)-7-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-one

(1S,6S,7R,9R)-7-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-one (PubChem CID 12002654) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (1S,6S,7R,9R)-7-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-one.

Molecular Properties

Compound Name(1S,6S,7R,9R)-7-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-one
PubChem CID12002654
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(1S,6S,7R,9R)-7-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-one
SMILESC=C1C[C@@]23C=CC(=O)C[C@@H]2[C@H](O)C[C@H]1C3
InChIInChI=1S/C13H16O2/c1-8-6-13-3-2-10(14)5-11(13)12(15)4-9(8)7-13/h2-3,9,11-12,15H,1,4-7H2/t9-,11+,12+,13+/m0/s1
InChIKeyXHKPSWZGGKDGJL-WKSBVSIWSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S,8S)-9-methylidenetricyclo[6.2.2.01,6]dodec-2-en-4-one
CID 24808693
(1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
CID 46913874
methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
CID 163061515
(4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one
CID 164781620
3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid
CID 135032378
(1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one
CID 102348738
3,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 14057245
(3aR,7aR)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CID 10374646
5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one
CID 14400674
(1S,2S,3R,5S,8R,9R,10R,13R,17S)-3,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
CID 163023842
(2S)-2-methyl-5-[(1S,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoic acid
CID 71546129
(4R)-4-hydroxycyclopent-2-en-1-one
CID 6558436

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R,9R)-7-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-one?
The IUPAC name of (1S,6S,7R,9R)-7-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-one (CID 12002654) is (1S,6S,7R,9R)-7-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-one.
What is the SMILES notation for (1S,6S,7R,9R)-7-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-one?
The canonical SMILES for (1S,6S,7R,9R)-7-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-one is C=C1C[C@@]23C=CC(=O)C[C@@H]2[C@H](O)C[C@H]1C3.
What is the InChIKey of (1S,6S,7R,9R)-7-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-one?
The InChIKey is XHKPSWZGGKDGJL-WKSBVSIWSA-N. The full InChI is InChI=1S/C13H16O2/c1-8-6-13-3-2-10(14)5-11(13)12(15)4-9(8)7-13/h2-3,9,11-12,15H,1,4-7H2/t9-,11+,12+,13+/m0/s1.
What are the key properties of (1S,6S,7R,9R)-7-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-one?
(1S,6S,7R,9R)-7-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-one has a molecular weight of 204.27 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7R,9R)-7-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-one is sourced from PubChem (CID 12002654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).