(4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one

C12H18O — CID 129409996

IUPAC(4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one
SMILESCC1=CCC[C@@]2(C)CCC(=O)C[C@@H]12
InChIInChI=1S/C12H18O/c1-9-4-3-6-12(2)7-5-10(13)8-11(9)12/h4,11H,3,5-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyATQYMLVXJVFWDZ-RYUDHWBXSA-N
MW178.28 g/mol
LogP3.10
Rot. Bonds

About (4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one

(4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one (PubChem CID 129409996) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one
PubChem CID129409996
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one
SMILESCC1=CCC[C@@]2(C)CCC(=O)C[C@@H]12
InChIInChI=1S/C12H18O/c1-9-4-3-6-12(2)7-5-10(13)8-11(9)12/h4,11H,3,5-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyATQYMLVXJVFWDZ-RYUDHWBXSA-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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Related Compounds

4a,8-dimethyl-3,4,5,8a-tetrahydro-1H-naphthalene-2,6-dione
CID 162866952
9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 162816263
2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 14706940
(2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 71587143
2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane
CID 157399414
2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride
CID 14042479
2,6,6-trimethylcyclohex-2-ene-1-carbothioate
CID 19867145
(6S)-1,5,5,6-tetramethylcyclohexene
CID 11768696
methyl 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101479375
2-bromo-3,7,7-trimethylcyclooct-3-en-1-one
CID 131870974
2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one
CID 143082204
(3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one
CID 134992312

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one (CID 129409996) is (4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one is CC1=CCC[C@@]2(C)CCC(=O)C[C@@H]12.
What is the InChIKey of (4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one?
The InChIKey is ATQYMLVXJVFWDZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H18O/c1-9-4-3-6-12(2)7-5-10(13)8-11(9)12/h4,11H,3,5-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one?
(4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-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,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 129409996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).