9a-(3,4-dimethoxyphenyl)-4,5-dimethyl-2,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-3-one

C21H30O3 — CID 171562780

IUPAC9a-(3,4-dimethoxyphenyl)-4,5-dimethyl-2,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-3-one
SMILESCOc1ccc(C23CCCCC(C)C2C(C)C(=O)CC3)cc1OC
InChIInChI=1S/C21H30O3/c1-14-7-5-6-11-21(12-10-17(22)15(2)20(14)21)16-8-9-18(23-3)19(13-16)24-4/h8-9,13-15,20H,5-7,10-12H2,1-4H3
InChIKeyGODGANMODXPKBK-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.77
Rot. Bonds3

About 9a-(3,4-dimethoxyphenyl)-4,5-dimethyl-2,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-3-one

9a-(3,4-dimethoxyphenyl)-4,5-dimethyl-2,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-3-one (PubChem CID 171562780) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 9a-(3,4-dimethoxyphenyl)-4,5-dimethyl-2,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-3-one.

Molecular Properties

Compound Name9a-(3,4-dimethoxyphenyl)-4,5-dimethyl-2,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-3-one
PubChem CID171562780
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name9a-(3,4-dimethoxyphenyl)-4,5-dimethyl-2,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-3-one
SMILESCOc1ccc(C23CCCCC(C)C2C(C)C(=O)CC3)cc1OC
InChIInChI=1S/C21H30O3/c1-14-7-5-6-11-21(12-10-17(22)15(2)20(14)21)16-8-9-18(23-3)19(13-16)24-4/h8-9,13-15,20H,5-7,10-12H2,1-4H3
InChIKeyGODGANMODXPKBK-UHFFFAOYSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9a-(3,4-dimethoxyphenyl)-4,5-dimethyl-2,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-3-one with MolForge

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Related Compounds

(3aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6a-tetrahydrocyclopenta[b]furan-2,6-dione
CID 102024333
3a-(3,4-dimethoxyphenyl)-1,2,3,4,5,6,7,7a-octahydroindole
CID 85196191
(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
CID 102464596
1-(3,4-dimethoxyphenyl)-N-(2-methylcyclohexyl)cyclopropane-1-carboxamide
CID 110438036
methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 10781901
(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939
3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
CID 22210568
[1-(3,4-dimethoxyphenyl)cyclopentyl]methanol
CID 13128207
(2aS,7aS)-2a-(3,4-dimethoxyphenyl)-4,5-dimethoxyspiro[2,7a-dihydro-1H-cyclobuta[a]indene-7,1'-cyclobutane]
CID 102186393
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methyl-4-oxocyclohexane-1-carbonitrile;N,N-dimethylmethanamine
CID 142862995

Frequently Asked Questions

What is the IUPAC name of 9a-(3,4-dimethoxyphenyl)-4,5-dimethyl-2,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-3-one?
The IUPAC name of 9a-(3,4-dimethoxyphenyl)-4,5-dimethyl-2,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-3-one (CID 171562780) is 9a-(3,4-dimethoxyphenyl)-4,5-dimethyl-2,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-3-one.
What is the SMILES notation for 9a-(3,4-dimethoxyphenyl)-4,5-dimethyl-2,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-3-one?
The canonical SMILES for 9a-(3,4-dimethoxyphenyl)-4,5-dimethyl-2,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-3-one is COc1ccc(C23CCCCC(C)C2C(C)C(=O)CC3)cc1OC.
What is the InChIKey of 9a-(3,4-dimethoxyphenyl)-4,5-dimethyl-2,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-3-one?
The InChIKey is GODGANMODXPKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-14-7-5-6-11-21(12-10-17(22)15(2)20(14)21)16-8-9-18(23-3)19(13-16)24-4/h8-9,13-15,20H,5-7,10-12H2,1-4H3.
What are the key properties of 9a-(3,4-dimethoxyphenyl)-4,5-dimethyl-2,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-3-one?
9a-(3,4-dimethoxyphenyl)-4,5-dimethyl-2,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-3-one has a molecular weight of 330.47 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-(3,4-dimethoxyphenyl)-4,5-dimethyl-2,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-3-one is sourced from PubChem (CID 171562780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).