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

C12H18O2 — CID 11435495

IUPAC6-methoxy-1,2,3,6,7,8,9,9a-octahydrobenzo[7]annulen-4-one
SMILESCOC1C=C2C(=O)CCCC2CCC1
InChIInChI=1S/C12H18O2/c1-14-10-6-2-4-9-5-3-7-12(13)11(9)8-10/h8-10H,2-7H2,1H3
InChIKeyGTOBGAYBVADAND-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.48
Rot. Bonds1

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

6-methoxy-1,2,3,6,7,8,9,9a-octahydrobenzo[7]annulen-4-one (PubChem CID 11435495) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 6-methoxy-1,2,3,6,7,8,9,9a-octahydrobenzo[7]annulen-4-one.

Molecular Properties

Compound Name6-methoxy-1,2,3,6,7,8,9,9a-octahydrobenzo[7]annulen-4-one
PubChem CID11435495
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name6-methoxy-1,2,3,6,7,8,9,9a-octahydrobenzo[7]annulen-4-one
SMILESCOC1C=C2C(=O)CCCC2CCC1
InChIInChI=1S/C12H18O2/c1-14-10-6-2-4-9-5-3-7-12(13)11(9)8-10/h8-10H,2-7H2,1H3
InChIKeyGTOBGAYBVADAND-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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CID 11367355
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(7aS)-1,2,5,6,7,7a-hexahydroinden-4-one
CID 130737213
6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 70000980
(3-methoxycyclohexen-1-yl)benzene
CID 24976812
6-methyl-2,3,3a,4,5,6-hexahydroinden-1-one
CID 91257633
1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one
CID 11073761
ethyl (2R,3R,4aR)-8-oxo-3-phenyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-2-carboxylate
CID 102446817
(4aR)-2,3,4,4a-tetrahydrothioxanthen-1-one
CID 101422473
13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one
CID 623410
2-[(1R)-3-oxocycloheptyl]cyclohept-2-en-1-one
CID 11991784
1-benzyl-6-methoxypiperidin-2-one
CID 10036374

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1,2,3,6,7,8,9,9a-octahydrobenzo[7]annulen-4-one?
The IUPAC name of 6-methoxy-1,2,3,6,7,8,9,9a-octahydrobenzo[7]annulen-4-one (CID 11435495) is 6-methoxy-1,2,3,6,7,8,9,9a-octahydrobenzo[7]annulen-4-one.
What is the SMILES notation for 6-methoxy-1,2,3,6,7,8,9,9a-octahydrobenzo[7]annulen-4-one?
The canonical SMILES for 6-methoxy-1,2,3,6,7,8,9,9a-octahydrobenzo[7]annulen-4-one is COC1C=C2C(=O)CCCC2CCC1.
What is the InChIKey of 6-methoxy-1,2,3,6,7,8,9,9a-octahydrobenzo[7]annulen-4-one?
The InChIKey is GTOBGAYBVADAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-14-10-6-2-4-9-5-3-7-12(13)11(9)8-10/h8-10H,2-7H2,1H3.
What are the key properties of 6-methoxy-1,2,3,6,7,8,9,9a-octahydrobenzo[7]annulen-4-one?
6-methoxy-1,2,3,6,7,8,9,9a-octahydrobenzo[7]annulen-4-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 6-methoxy-1,2,3,6,7,8,9,9a-octahydrobenzo[7]annulen-4-one is sourced from PubChem (CID 11435495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).