(4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C12H18O — CID 130670337

IUPAC(4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1CC[C@@]2(C)CCC(=O)C=C2C1
InChIInChI=1S/C12H18O/c1-9-3-5-12(2)6-4-11(13)8-10(12)7-9/h8-9H,3-7H2,1-2H3/t9?,12-/m0/s1
InChIKeyLROHDRDYRKPWOS-ACGXKRRESA-N
MW178.27 g/mol
LogP3.10
Rot. Bonds

About (4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 130670337) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID130670337
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1CC[C@@]2(C)CCC(=O)C=C2C1
InChIInChI=1S/C12H18O/c1-9-3-5-12(2)6-4-11(13)8-10(12)7-9/h8-9H,3-7H2,1-2H3/t9?,12-/m0/s1
InChIKeyLROHDRDYRKPWOS-ACGXKRRESA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 7000123
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 15126341
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992
(4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 6428338
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250
(10R)-10,17-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 135018372
(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile
CID 10419691
(8R,9S,10R,13R)-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 7158347
1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one
CID 123715840
3,5-dimethylcyclohept-2-en-1-one
CID 170694473
(3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 25154197

Frequently Asked Questions

What is the IUPAC name of (4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 130670337) is (4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC1CC[C@@]2(C)CCC(=O)C=C2C1.
What is the InChIKey of (4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is LROHDRDYRKPWOS-ACGXKRRESA-N. The full InChI is InChI=1S/C12H18O/c1-9-3-5-12(2)6-4-11(13)8-10(12)7-9/h8-9H,3-7H2,1-2H3/t9?,12-/m0/s1.
What are the key properties of (4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 178.27 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 130670337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).