(1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione

C10H14O2 — CID 131856739

IUPAC(1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione
SMILESCC1(C)CCC(=O)[C@@H]2CC(=O)[C@@H]21
InChIInChI=1S/C10H14O2/c1-10(2)4-3-7(11)6-5-8(12)9(6)10/h6,9H,3-5H2,1-2H3/t6-,9+/m0/s1
InChIKeyLSNCWNSZWJQIQK-IMTBSYHQSA-N
MW166.22 g/mol
LogP1.58
Rot. Bonds

About (1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione

(1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione (PubChem CID 131856739) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione.

Molecular Properties

Compound Name(1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione
PubChem CID131856739
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione
SMILESCC1(C)CCC(=O)[C@@H]2CC(=O)[C@@H]21
InChIInChI=1S/C10H14O2/c1-10(2)4-3-7(11)6-5-8(12)9(6)10/h6,9H,3-5H2,1-2H3/t6-,9+/m0/s1
InChIKeyLSNCWNSZWJQIQK-IMTBSYHQSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,3-trimethylcyclopentan-1-one
CID 12842713
(4aR,10aR)-4,4-dimethyl-9-phenyl-2,3,4a,9,10,10a-hexahydrophenanthren-1-one
CID 101243651
trans-(2S,3S)-2,3-dichloro-4,4-dimethylcyclohexan-1-one
CID 131008363
4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one
CID 159762121
(1S,6S,7S)-7-isocyanato-5,5,7-trimethylbicyclo[4.2.0]octan-2-one
CID 101434688
1,5,5-trimethyltricyclo[4.3.0.02,9]nonan-8-one
CID 15215222
(3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one
CID 155116057
(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde
CID 45083822
2-acetyl-4,4-dimethylcyclohexane-1,3-dione
CID 22648327
(3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one
CID 95565259
(1S,6R)-1-methylbicyclo[4.2.0]octane-2,5-dione
CID 130906162
(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 12628084

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione?
The IUPAC name of (1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione (CID 131856739) is (1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione.
What is the SMILES notation for (1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione?
The canonical SMILES for (1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione is CC1(C)CCC(=O)[C@@H]2CC(=O)[C@@H]21.
What is the InChIKey of (1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione?
The InChIKey is LSNCWNSZWJQIQK-IMTBSYHQSA-N. The full InChI is InChI=1S/C10H14O2/c1-10(2)4-3-7(11)6-5-8(12)9(6)10/h6,9H,3-5H2,1-2H3/t6-,9+/m0/s1.
What are the key properties of (1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione?
(1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione has a molecular weight of 166.22 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione is sourced from PubChem (CID 131856739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).