[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate

C10H16O2 — CID 11126665

IUPAC[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@]2(C)C[C@H]12
InChIInChI=1S/C10H16O2/c1-7(11)12-9-4-3-5-10(2)6-8(9)10/h8-9H,3-6H2,1-2H3/t8-,9-,10-/m1/s1
InChIKeyFPJMEHAHSHWRMY-OPRDCNLKSA-N
MW168.24 g/mol
LogP2.13
Rot. Bonds1

About [(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate

[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate (PubChem CID 11126665) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is [(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
PubChem CID11126665
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@]2(C)C[C@H]12
InChIInChI=1S/C10H16O2/c1-7(11)12-9-4-3-5-10(2)6-8(9)10/h8-9H,3-6H2,1-2H3/t8-,9-,10-/m1/s1
InChIKeyFPJMEHAHSHWRMY-OPRDCNLKSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate
CID 172554517
[(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 10678728
[(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 59910680
[(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate
CID 70495069
[(5R,7R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 99571892
(1R,2S,6S)-6-methylbicyclo[4.1.0]heptan-2-ol
CID 10931443
2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate
CID 21218598
(11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate
CID 51346546
[(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
CID 101254787
(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl) acetate
CID 21498552
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate?
The IUPAC name of [(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate (CID 11126665) is [(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate.
What is the SMILES notation for [(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate?
The canonical SMILES for [(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate is CC(=O)O[C@@H]1CCC[C@]2(C)C[C@H]12.
What is the InChIKey of [(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate?
The InChIKey is FPJMEHAHSHWRMY-OPRDCNLKSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(11)12-9-4-3-5-10(2)6-8(9)10/h8-9H,3-6H2,1-2H3/t8-,9-,10-/m1/s1.
What are the key properties of [(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate?
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate has a molecular weight of 168.24 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate is sourced from PubChem (CID 11126665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).