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

C11H16O — CID 7000123

IUPAC(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@@]12CCCCC1=CC(=O)CC2
InChIInChI=1S/C11H16O/c1-11-6-3-2-4-9(11)8-10(12)5-7-11/h8H,2-7H2,1H3/t11-/m0/s1
InChIKeyOHERZLWVBJCXOF-NSHDSACASA-N
MW164.25 g/mol
LogP2.86
Rot. Bonds

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

(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 7000123) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID7000123
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@@]12CCCCC1=CC(=O)CC2
InChIInChI=1S/C11H16O/c1-11-6-3-2-4-9(11)8-10(12)5-7-11/h8H,2-7H2,1H3/t11-/m0/s1
InChIKeyOHERZLWVBJCXOF-NSHDSACASA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one
CID 22216641
8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one
CID 577910
4a-hydroxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 22950908
4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
CID 4196639
(4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 130670337
N-[(E)-[(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]amino]-N-methylmethanamine
CID 11264232
4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11401118
(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid
CID 13094704
(4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 6428338
2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile
CID 101229953
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992
4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 24975861

Frequently Asked Questions

What is the IUPAC name of (4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 7000123) is (4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C[C@@]12CCCCC1=CC(=O)CC2.
What is the InChIKey of (4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is OHERZLWVBJCXOF-NSHDSACASA-N. The full InChI is InChI=1S/C11H16O/c1-11-6-3-2-4-9(11)8-10(12)5-7-11/h8H,2-7H2,1H3/t11-/m0/s1.
What are the key properties of (4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 164.25 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 7000123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).