(4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

C11H16O — CID 98653489

IUPAC(4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESC[C@@H]1CCC[C@H]2CCC(=O)C=C21
InChIInChI=1S/C11H16O/c1-8-3-2-4-9-5-6-10(12)7-11(8)9/h7-9H,2-6H2,1H3/t8-,9+/m1/s1
InChIKeyCEVHCTQFDVNYDU-BDAKNGLRSA-N
MW164.25 g/mol
LogP2.71
Rot. Bonds

About (4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

(4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (PubChem CID 98653489) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
PubChem CID98653489
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESC[C@@H]1CCC[C@H]2CCC(=O)C=C21
InChIInChI=1S/C11H16O/c1-8-3-2-4-9-5-6-10(12)7-11(8)9/h7-9H,2-6H2,1H3/t8-,9+/m1/s1
InChIKeyCEVHCTQFDVNYDU-BDAKNGLRSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 100929671
3-(3-methylcyclohexyl)cyclohex-2-en-1-one
CID 65172402
8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one
CID 14712623
3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one
CID 18320201
6-methyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
CID 19835402
(1R,3aR,9aS)-1,9a-dimethyl-3a,4,7,8,8a,9-hexahydro-1H-benzo[f][2]benzofuran-3,6-dione
CID 163867870
(4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 6428338
2-methyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dione
CID 67459403
3,5-dimethylcyclohept-2-en-1-one
CID 170694473
5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 130037426
13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one
CID 623410
(13R,17S)-6,13,17-trimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 58687196

Frequently Asked Questions

What is the IUPAC name of (4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The IUPAC name of (4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (CID 98653489) is (4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.
What is the SMILES notation for (4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The canonical SMILES for (4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is C[C@@H]1CCC[C@H]2CCC(=O)C=C21.
What is the InChIKey of (4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The InChIKey is CEVHCTQFDVNYDU-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H16O/c1-8-3-2-4-9-5-6-10(12)7-11(8)9/h7-9H,2-6H2,1H3/t8-,9+/m1/s1.
What are the key properties of (4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
(4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one has a molecular weight of 164.25 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is sourced from PubChem (CID 98653489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).