(4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C12H18O — CID 6428338

IUPAC(4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@H]1CCC[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C12H18O/c1-9-4-3-6-12(2)7-5-10(13)8-11(9)12/h8-9H,3-7H2,1-2H3/t9-,12-/m0/s1
InChIKeyKLTKQWRPJDRMTL-CABZTGNLSA-N
MW178.27 g/mol
LogP3.10
Rot. Bonds

About (4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 6428338) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID6428338
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@H]1CCC[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C12H18O/c1-9-4-3-6-12(2)7-5-10(13)8-11(9)12/h8-9H,3-7H2,1-2H3/t9-,12-/m0/s1
InChIKeyKLTKQWRPJDRMTL-CABZTGNLSA-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

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Related Compounds

4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
CID 4196639
3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one
CID 18320201
2-[(4aS,8S)-4a,8-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-yl]propan-2-ol
CID 102058048
(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 7000123
8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one
CID 14712623
4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 15768058
(1R,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5-tetrahydro-1H-naphthalene
CID 20837747
1-[(2S,4aS,8R)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]ethanone
CID 91749515
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992
(4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 130670337
(6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163800565
(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 57082413

Frequently Asked Questions

What is the IUPAC name of (4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 6428338) is (4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C[C@H]1CCC[C@@]2(C)CCC(=O)C=C12.
What is the InChIKey of (4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is KLTKQWRPJDRMTL-CABZTGNLSA-N. The full InChI is InChI=1S/C12H18O/c1-9-4-3-6-12(2)7-5-10(13)8-11(9)12/h8-9H,3-7H2,1-2H3/t9-,12-/m0/s1.
What are the key properties of (4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-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,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 6428338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).