(1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one

C10H16O2 — CID 130949681

IUPAC(1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one
SMILESCO[C@@]12C[C@@H]1C(C)(C)CCC2=O
InChIInChI=1S/C10H16O2/c1-9(2)5-4-8(11)10(12-3)6-7(9)10/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
InChIKeyYGIHLLFRUHMCJX-XCBNKYQSSA-N
MW168.24 g/mol
LogP1.78
Rot. Bonds1

About (1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one

(1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one (PubChem CID 130949681) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one
PubChem CID130949681
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one
SMILESCO[C@@]12C[C@@H]1C(C)(C)CCC2=O
InChIInChI=1S/C10H16O2/c1-9(2)5-4-8(11)10(12-3)6-7(9)10/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
InChIKeyYGIHLLFRUHMCJX-XCBNKYQSSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methoxy-5-methylbicyclo[4.1.0]heptan-2-one
CID 130037006
ethane;2,2,3,4,4-pentamethylcyclohexan-1-one
CID 144627113
(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
2,3,3-trimethylcyclopentan-1-one
CID 12842713
2-methoxy-2-methylcyclopropan-1-one
CID 57185083
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
(1R,6S)-6-methoxybicyclo[4.2.0]octan-7-one
CID 131856385
methyl (4aS,4bR)-1,1,4b,8,8-pentamethyl-4-oxo-3,5,6,7,10,10a-hexahydro-2H-phenanthrene-4a-carboxylate
CID 5314045
methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 11391111
3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one
CID 165496997
(3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one
CID 71415044
(1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione
CID 23631696

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one (CID 130949681) is (1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one is CO[C@@]12C[C@@H]1C(C)(C)CCC2=O.
What is the InChIKey of (1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one?
The InChIKey is YGIHLLFRUHMCJX-XCBNKYQSSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(2)5-4-8(11)10(12-3)6-7(9)10/h7H,4-6H2,1-3H3/t7-,10+/m1/s1.
What are the key properties of (1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one?
(1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 130949681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).