(4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one

C12H18O — CID 11535664

IUPAC(4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one
SMILESCC1=C[C@]2(C)CCCC(=O)[C@@H]2CC1
InChIInChI=1S/C12H18O/c1-9-5-6-10-11(13)4-3-7-12(10,2)8-9/h8,10H,3-7H2,1-2H3/t10-,12-/m0/s1
InChIKeyFPCVOYFRQWQVBC-JQWIXIFHSA-N
MW178.27 g/mol
LogP3.10
Rot. Bonds

About (4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one

(4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one (PubChem CID 11535664) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one
PubChem CID11535664
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one
SMILESCC1=C[C@]2(C)CCCC(=O)[C@@H]2CC1
InChIInChI=1S/C12H18O/c1-9-5-6-10-11(13)4-3-7-12(10,2)8-9/h8,10H,3-7H2,1-2H3/t10-,12-/m0/s1
InChIKeyFPCVOYFRQWQVBC-JQWIXIFHSA-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

Computed Properties (RDKit)

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

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Related Compounds

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CID 130905831
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CID 11637023
(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 143298667
1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
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8a-hydroxy-1,2,3,3a,5,6,7,8-octahydroazulen-4-one
CID 10773424
2-(2-methyl-1,3-dioxolan-2-yl)cyclopentan-1-one
CID 13112444
(4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carbaldehyde
CID 44517898
(1S,6Z)-11,11-dimethyl-8-methylidenebicyclo[5.3.1]undec-6-en-2-one
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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one?
The IUPAC name of (4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one (CID 11535664) is (4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for (4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one?
The canonical SMILES for (4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one is CC1=C[C@]2(C)CCCC(=O)[C@@H]2CC1.
What is the InChIKey of (4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one?
The InChIKey is FPCVOYFRQWQVBC-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H18O/c1-9-5-6-10-11(13)4-3-7-12(10,2)8-9/h8,10H,3-7H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of (4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one?
(4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-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,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 11535664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).