9-methoxy-1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-6-one

C12H18O2 — CID 14040235

IUPAC9-methoxy-1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-6-one
SMILESCOC1CCC(=O)C=C2CCCCC21
InChIInChI=1S/C12H18O2/c1-14-12-7-6-10(13)8-9-4-2-3-5-11(9)12/h8,11-12H,2-7H2,1H3
InChIKeySCIADIDEQVQXHC-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.48
Rot. Bonds1

About 9-methoxy-1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-6-one

9-methoxy-1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-6-one (PubChem CID 14040235) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 9-methoxy-1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-6-one.

Molecular Properties

Compound Name9-methoxy-1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-6-one
PubChem CID14040235
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name9-methoxy-1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-6-one
SMILESCOC1CCC(=O)C=C2CCCCC21
InChIInChI=1S/C12H18O2/c1-14-12-7-6-10(13)8-9-4-2-3-5-11(9)12/h8,11-12H,2-7H2,1H3
InChIKeySCIADIDEQVQXHC-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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5-[3-(3,3-Dimethyloxiranyl)-1-methylenepropyl]-2-methyl-2-cyclohexen-1-one
CID 14191344
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ethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate
CID 10513982
1,4,5,6,7,7a-Hexahydro-inden-2-on-4-carbonsaureethylester
CID 129891242
2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde
CID 134860112
ethyl (2E)-2-ethylidene-3-oxocycloheptane-1-carboxylate
CID 134924618
1-(8-Methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-6-yl)ethanone
CID 139262195
Ethyl 2-methyl-4-oxo-3-prop-2-enylcyclohept-2-ene-1-carboxylate
CID 146169298
(2R,10S,12S)-12-hydroxytricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one
CID 162410672
[(2R,10S,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate
CID 162411195

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-6-one?
The IUPAC name of 9-methoxy-1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-6-one (CID 14040235) is 9-methoxy-1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-6-one.
What is the SMILES notation for 9-methoxy-1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-6-one?
The canonical SMILES for 9-methoxy-1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-6-one is COC1CCC(=O)C=C2CCCCC21.
What is the InChIKey of 9-methoxy-1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-6-one?
The InChIKey is SCIADIDEQVQXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-14-12-7-6-10(13)8-9-4-2-3-5-11(9)12/h8,11-12H,2-7H2,1H3.
What are the key properties of 9-methoxy-1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-6-one?
9-methoxy-1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-6-one has a molecular weight of 194.27 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-6-one is sourced from PubChem (CID 14040235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).