5a,9b-dimethyl-6-(3-oxobutyl)-3,3a,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-2,7-dione

C19H28O3 — CID 123857626

IUPAC5a,9b-dimethyl-6-(3-oxobutyl)-3,3a,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-2,7-dione
SMILESCC(=O)CCC1C(=O)CCC2C3(C)CC(=O)CC3CCC12C
InChIInChI=1S/C19H28O3/c1-12(20)4-5-15-16(22)6-7-17-18(15,2)9-8-13-10-14(21)11-19(13,17)3/h13,15,17H,4-11H2,1-3H3
InChIKeyFSWSULSLIYHPIN-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.74
Rot. Bonds3

About 5a,9b-dimethyl-6-(3-oxobutyl)-3,3a,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-2,7-dione

5a,9b-dimethyl-6-(3-oxobutyl)-3,3a,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-2,7-dione (PubChem CID 123857626) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 5a,9b-dimethyl-6-(3-oxobutyl)-3,3a,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-2,7-dione.

Molecular Properties

Compound Name5a,9b-dimethyl-6-(3-oxobutyl)-3,3a,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-2,7-dione
PubChem CID123857626
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name5a,9b-dimethyl-6-(3-oxobutyl)-3,3a,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-2,7-dione
SMILESCC(=O)CCC1C(=O)CCC2C3(C)CC(=O)CC3CCC12C
InChIInChI=1S/C19H28O3/c1-12(20)4-5-15-16(22)6-7-17-18(15,2)9-8-13-10-14(21)11-19(13,17)3/h13,15,17H,4-11H2,1-3H3
InChIKeyFSWSULSLIYHPIN-UHFFFAOYSA-N
XLogP3.74
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5a,9b-dimethyl-6-(3-oxobutyl)-3,3a,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-2,7-dione with MolForge

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Related Compounds

3-[(4S,5S,8S,9R,10S,13R,14R,17R)-5,8,9,13-tetramethyl-3-oxo-17-propan-2-yl-1,2,4,6,7,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanoic acid
CID 163007975
(1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 10565597
4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 101282025
2-(3-oxobutyl)cyclopentane-1,3-dione
CID 56723776
(4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde
CID 162929953
(1R,4aS,8aS)-1-but-3-enyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 10977819
(3S,3aS,5aS,6R,9aR,9bS)-3-hydroxy-3a-methyl-6-(3-oxobutyl)-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one
CID 21119233
4-methyl-2-(3-oxobutyl)cyclohexan-1-one
CID 15048102
(4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 14433373
(4S,4aR,8aS)-3,4a,8,8-tetramethyl-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
CID 13392640
(1R,4aR,4bS,7S,8aS,10aS)-7-ethenyl-1,4b,7,10a-tetramethyl-1,3,4,4a,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 166633134
(1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one
CID 11048893

Frequently Asked Questions

What is the IUPAC name of 5a,9b-dimethyl-6-(3-oxobutyl)-3,3a,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-2,7-dione?
The IUPAC name of 5a,9b-dimethyl-6-(3-oxobutyl)-3,3a,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-2,7-dione (CID 123857626) is 5a,9b-dimethyl-6-(3-oxobutyl)-3,3a,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-2,7-dione.
What is the SMILES notation for 5a,9b-dimethyl-6-(3-oxobutyl)-3,3a,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-2,7-dione?
The canonical SMILES for 5a,9b-dimethyl-6-(3-oxobutyl)-3,3a,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-2,7-dione is CC(=O)CCC1C(=O)CCC2C3(C)CC(=O)CC3CCC12C.
What is the InChIKey of 5a,9b-dimethyl-6-(3-oxobutyl)-3,3a,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-2,7-dione?
The InChIKey is FSWSULSLIYHPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-12(20)4-5-15-16(22)6-7-17-18(15,2)9-8-13-10-14(21)11-19(13,17)3/h13,15,17H,4-11H2,1-3H3.
What are the key properties of 5a,9b-dimethyl-6-(3-oxobutyl)-3,3a,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-2,7-dione?
5a,9b-dimethyl-6-(3-oxobutyl)-3,3a,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-2,7-dione has a molecular weight of 304.43 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,9b-dimethyl-6-(3-oxobutyl)-3,3a,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-2,7-dione is sourced from PubChem (CID 123857626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).