[(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate

C15H18O3 — CID 134859367

IUPAC[(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate
SMILESC=C1C2CCC3(C=CC(=O)CC3C2)[C@H]1OC(C)=O
InChIInChI=1S/C15H18O3/c1-9-11-3-5-15(14(9)18-10(2)16)6-4-13(17)8-12(15)7-11/h4,6,11-12,14H,1,3,5,7-8H2,2H3/t11?,12?,14-,15?/m0/s1
InChIKeyWZXXKPKRESWHRD-LGJUIHJDSA-N
MW246.31 g/mol
LogP2.42
Rot. Bonds1

About [(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate

[(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate (PubChem CID 134859367) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is [(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate.

Molecular Properties

Compound Name[(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate
PubChem CID134859367
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name[(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate
SMILESC=C1C2CCC3(C=CC(=O)CC3C2)[C@H]1OC(C)=O
InChIInChI=1S/C15H18O3/c1-9-11-3-5-15(14(9)18-10(2)16)6-4-13(17)8-12(15)7-11/h4,6,11-12,14H,1,3,5,7-8H2,2H3/t11?,12?,14-,15?/m0/s1
InChIKeyWZXXKPKRESWHRD-LGJUIHJDSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
[(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67559408
(11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate
CID 51346546
4-acetylcyclopent-2-en-1-one
CID 16753251
[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate
CID 10559066
[(1R,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162968854
(6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate
CID 14237481
(4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 102400968
4,4-dicyclopropylcyclohex-2-en-1-one
CID 130029054
[(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482026
methyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate
CID 101385492
[(1R,5R,8R,10R,11R,12S,14S,16R,17R)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-yl] acetate
CID 163104854

Frequently Asked Questions

What is the IUPAC name of [(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate?
The IUPAC name of [(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate (CID 134859367) is [(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate.
What is the SMILES notation for [(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate?
The canonical SMILES for [(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate is C=C1C2CCC3(C=CC(=O)CC3C2)[C@H]1OC(C)=O.
What is the InChIKey of [(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate?
The InChIKey is WZXXKPKRESWHRD-LGJUIHJDSA-N. The full InChI is InChI=1S/C15H18O3/c1-9-11-3-5-15(14(9)18-10(2)16)6-4-13(17)8-12(15)7-11/h4,6,11-12,14H,1,3,5,7-8H2,2H3/t11?,12?,14-,15?/m0/s1.
What are the key properties of [(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate?
[(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate has a molecular weight of 246.31 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate is sourced from PubChem (CID 134859367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).