(4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

C12H18O — CID 135046117

IUPAC(4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESC[C@@H]1CCC[C@H]2CC(=O)C=C[C@]21C
InChIInChI=1S/C12H18O/c1-9-4-3-5-10-8-11(13)6-7-12(9,10)2/h6-7,9-10H,3-5,8H2,1-2H3/t9-,10+,12+/m1/s1
InChIKeyAOYNDCTWVQMAPH-SCVCMEIPSA-N
MW178.28 g/mol
LogP2.96
Rot. Bonds

About (4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

(4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (PubChem CID 135046117) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
PubChem CID135046117
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESC[C@@H]1CCC[C@H]2CC(=O)C=C[C@]21C
InChIInChI=1S/C12H18O/c1-9-4-3-5-10-8-11(13)6-7-12(9,10)2/h6-7,9-10H,3-5,8H2,1-2H3/t9-,10+,12+/m1/s1
InChIKeyAOYNDCTWVQMAPH-SCVCMEIPSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 102400968
(4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 10846585
(4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 71665668
(4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one
CID 162402473
17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 579094
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22790888
4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 583150
(4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one
CID 164781620
(8R,9R,10R,13S,14S)-17-methoxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57106656
(1S,4R,9S,10R,13R,14S)-13,14-dihydroxy-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one
CID 122180237
(8S,9S,10R,13S,14S)-11-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
CID 155211749
(4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione
CID 11030378

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (CID 135046117) is (4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is C[C@@H]1CCC[C@H]2CC(=O)C=C[C@]21C.
What is the InChIKey of (4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The InChIKey is AOYNDCTWVQMAPH-SCVCMEIPSA-N. The full InChI is InChI=1S/C12H18O/c1-9-4-3-5-10-8-11(13)6-7-12(9,10)2/h6-7,9-10H,3-5,8H2,1-2H3/t9-,10+,12+/m1/s1.
What are the key properties of (4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
(4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one has a molecular weight of 178.28 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 135046117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).