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

C10H14O3 — CID 98078289

IUPAC[(1S,2R,4R)-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+/m1/s1
InChIKeyYKRIKKDZDKKGKF-VGMNWLOBSA-N
MW182.22 g/mol
LogP1.16
Rot. Bonds2

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

[(1S,2R,4R)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate (PubChem CID 98078289) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is [(1S,2R,4R)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,4R)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate
PubChem CID98078289
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name[(1S,2R,4R)-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+/m1/s1
InChIKeyYKRIKKDZDKKGKF-VGMNWLOBSA-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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate?
The IUPAC name of [(1S,2R,4R)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate (CID 98078289) is [(1S,2R,4R)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate.
What is the SMILES notation for [(1S,2R,4R)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate?
The canonical SMILES for [(1S,2R,4R)-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,2R,4R)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate?
The InChIKey is YKRIKKDZDKKGKF-VGMNWLOBSA-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+/m1/s1.
What are the key properties of [(1S,2R,4R)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate?
[(1S,2R,4R)-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,2R,4R)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate is sourced from PubChem (CID 98078289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).