(4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

C12H20O — CID 100995167

IUPAC(4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESCC1CC[C@H]2CC(=O)CC[C@@H]2C1C
InChIInChI=1S/C12H20O/c1-8-3-4-10-7-11(13)5-6-12(10)9(8)2/h8-10,12H,3-7H2,1-2H3/t8?,9?,10-,12+/m0/s1
InChIKeyMCRMUAHJDQMRTL-ILDFIYDHSA-N
MW180.29 g/mol
LogP3.04
Rot. Bonds

About (4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

(4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (PubChem CID 100995167) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
PubChem CID100995167
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESCC1CC[C@H]2CC(=O)CC[C@@H]2C1C
InChIInChI=1S/C12H20O/c1-8-3-4-10-7-11(13)5-6-12(10)9(8)2/h8-10,12H,3-7H2,1-2H3/t8?,9?,10-,12+/m0/s1
InChIKeyMCRMUAHJDQMRTL-ILDFIYDHSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The IUPAC name of (4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (CID 100995167) is (4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is CC1CC[C@H]2CC(=O)CC[C@@H]2C1C.
What is the InChIKey of (4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The InChIKey is MCRMUAHJDQMRTL-ILDFIYDHSA-N. The full InChI is InChI=1S/C12H20O/c1-8-3-4-10-7-11(13)5-6-12(10)9(8)2/h8-10,12H,3-7H2,1-2H3/t8?,9?,10-,12+/m0/s1.
What are the key properties of (4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
(4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one has a molecular weight of 180.29 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is sourced from PubChem (CID 100995167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).