(4aS,8aS)-5,8a-dimethyl-1,3,4,4a,7,8-hexahydronaphthalen-2-one

C12H18O — CID 11805311

IUPAC(4aS,8aS)-5,8a-dimethyl-1,3,4,4a,7,8-hexahydronaphthalen-2-one
SMILESCC1=CCC[C@@]2(C)CC(=O)CC[C@H]12
InChIInChI=1S/C12H18O/c1-9-4-3-7-12(2)8-10(13)5-6-11(9)12/h4,11H,3,5-8H2,1-2H3/t11-,12+/m1/s1
InChIKeyNBHKNHAIXORYMW-NEPJUHHUSA-N
MW178.28 g/mol
LogP3.10
Rot. Bonds

About (4aS,8aS)-5,8a-dimethyl-1,3,4,4a,7,8-hexahydronaphthalen-2-one

(4aS,8aS)-5,8a-dimethyl-1,3,4,4a,7,8-hexahydronaphthalen-2-one (PubChem CID 11805311) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (4aS,8aS)-5,8a-dimethyl-1,3,4,4a,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,8aS)-5,8a-dimethyl-1,3,4,4a,7,8-hexahydronaphthalen-2-one
PubChem CID11805311
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(4aS,8aS)-5,8a-dimethyl-1,3,4,4a,7,8-hexahydronaphthalen-2-one
SMILESCC1=CCC[C@@]2(C)CC(=O)CC[C@H]12
InChIInChI=1S/C12H18O/c1-9-4-3-7-12(2)8-10(13)5-6-11(9)12/h4,11H,3,5-8H2,1-2H3/t11-,12+/m1/s1
InChIKeyNBHKNHAIXORYMW-NEPJUHHUSA-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 ≤ 500178.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-5,8a-dimethyl-1,3,4,4a,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,8aS)-5,8a-dimethyl-1,3,4,4a,7,8-hexahydronaphthalen-2-one (CID 11805311) is (4aS,8aS)-5,8a-dimethyl-1,3,4,4a,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,8aS)-5,8a-dimethyl-1,3,4,4a,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,8aS)-5,8a-dimethyl-1,3,4,4a,7,8-hexahydronaphthalen-2-one is CC1=CCC[C@@]2(C)CC(=O)CC[C@H]12.
What is the InChIKey of (4aS,8aS)-5,8a-dimethyl-1,3,4,4a,7,8-hexahydronaphthalen-2-one?
The InChIKey is NBHKNHAIXORYMW-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H18O/c1-9-4-3-7-12(2)8-10(13)5-6-11(9)12/h4,11H,3,5-8H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (4aS,8aS)-5,8a-dimethyl-1,3,4,4a,7,8-hexahydronaphthalen-2-one?
(4aS,8aS)-5,8a-dimethyl-1,3,4,4a,7,8-hexahydronaphthalen-2-one has a molecular weight of 178.28 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,8aS)-5,8a-dimethyl-1,3,4,4a,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 11805311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).