(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

C12H20O — CID 143298667

IUPAC(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESC[C@H]1CCCC2C(=O)CCCC21C
InChIInChI=1S/C12H20O/c1-9-5-3-6-10-11(13)7-4-8-12(9,10)2/h9-10H,3-8H2,1-2H3/t9-,10?,12?/m0/s1
InChIKeyLGQXVSAVNHYNQJ-BMQDGWLCSA-N
MW180.29 g/mol
LogP3.18
Rot. Bonds

About (5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (PubChem CID 143298667) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID143298667
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESC[C@H]1CCCC2C(=O)CCCC21C
InChIInChI=1S/C12H20O/c1-9-5-3-6-10-11(13)7-4-8-12(9,10)2/h9-10H,3-8H2,1-2H3/t9-,10?,12?/m0/s1
InChIKeyLGQXVSAVNHYNQJ-BMQDGWLCSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 142927693
(1R,2S,6S)-1,2-dimethylbicyclo[4.2.0]octan-7-one
CID 10898883
3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one
CID 130038182
4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione
CID 121007719
(7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 148971058
(1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 140980902
7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 18944466
3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one
CID 100969318
(3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 142040574
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
(4aR,4bS,7R,8R,8aR,10aR)-8-(hydroxymethyl)-4a,7,8a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one
CID 10684025

Frequently Asked Questions

What is the IUPAC name of (5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The IUPAC name of (5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (CID 143298667) is (5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.
What is the SMILES notation for (5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The canonical SMILES for (5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is C[C@H]1CCCC2C(=O)CCCC21C.
What is the InChIKey of (5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The InChIKey is LGQXVSAVNHYNQJ-BMQDGWLCSA-N. The full InChI is InChI=1S/C12H20O/c1-9-5-3-6-10-11(13)7-4-8-12(9,10)2/h9-10H,3-8H2,1-2H3/t9-,10?,12?/m0/s1.
What are the key properties of (5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is sourced from PubChem (CID 143298667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).