[(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate

C10H14O3 — CID 67885029

IUPAC[(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H]2CC(=O)[C@H]1C2
InChIInChI=1S/C10H14O3/c1-6(11)13-5-8-2-7-3-9(8)10(12)4-7/h7-9H,2-5H2,1H3/t7-,8+,9-/m0/s1
InChIKeyYKRIKKDZDKKGKF-YIZRAAEISA-N
MW182.22 g/mol
LogP1.16
Rot. Bonds2

About [(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate

[(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate (PubChem CID 67885029) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is [(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate
PubChem CID67885029
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name[(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H]2CC(=O)[C@H]1C2
InChIInChI=1S/C10H14O3/c1-6(11)13-5-8-2-7-3-9(8)10(12)4-7/h7-9H,2-5H2,1H3/t7-,8+,9-/m0/s1
InChIKeyYKRIKKDZDKKGKF-YIZRAAEISA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2R,4R)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 98078289
[2-(acetyloxymethyl)-3-oxocyclobutyl]methyl acetate
CID 22467064
[(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate
CID 11412792
6-(methoxymethyl)bicyclo[2.2.2]octan-2-one
CID 130037347
(1R,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxamide
CID 129371767
[(6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl acetate
CID 71299500
[(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate
CID 121215891
[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl acetate
CID 134129812
(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl)methyl acetate
CID 74025048
[(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
CID 23239991
[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate
CID 7367089
(2-methylidene-3-oxocyclobutyl)methyl acetate
CID 22467018

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate?
The IUPAC name of [(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate (CID 67885029) is [(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate.
What is the SMILES notation for [(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate?
The canonical SMILES for [(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate is CC(=O)OC[C@H]1C[C@@H]2CC(=O)[C@H]1C2.
What is the InChIKey of [(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate?
The InChIKey is YKRIKKDZDKKGKF-YIZRAAEISA-N. The full InChI is InChI=1S/C10H14O3/c1-6(11)13-5-8-2-7-3-9(8)10(12)4-7/h7-9H,2-5H2,1H3/t7-,8+,9-/m0/s1.
What are the key properties of [(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate?
[(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate has a molecular weight of 182.22 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate is sourced from PubChem (CID 67885029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).