[(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate

C14H14O3 — CID 129392345

IUPAC[(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate
SMILESO=C(O[C@@H]1CC[C@H]2C(=O)C[C@H]12)c1ccccc1
InChIInChI=1S/C14H14O3/c15-12-8-11-10(12)6-7-13(11)17-14(16)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2/t10-,11+,13-/m1/s1
InChIKeyGNDYVUUIJUDHMI-NTZNESFSSA-N
MW230.26 g/mol
LogP2.21
Rot. Bonds2

About [(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate

[(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate (PubChem CID 129392345) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is [(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate.

Molecular Properties

Compound Name[(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate
PubChem CID129392345
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name[(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate
SMILESO=C(O[C@@H]1CC[C@H]2C(=O)C[C@H]12)c1ccccc1
InChIInChI=1S/C14H14O3/c15-12-8-11-10(12)6-7-13(11)17-14(16)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2/t10-,11+,13-/m1/s1
InChIKeyGNDYVUUIJUDHMI-NTZNESFSSA-N
XLogP2.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate?
The IUPAC name of [(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate (CID 129392345) is [(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate.
What is the SMILES notation for [(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate?
The canonical SMILES for [(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate is O=C(O[C@@H]1CC[C@H]2C(=O)C[C@H]12)c1ccccc1.
What is the InChIKey of [(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate?
The InChIKey is GNDYVUUIJUDHMI-NTZNESFSSA-N. The full InChI is InChI=1S/C14H14O3/c15-12-8-11-10(12)6-7-13(11)17-14(16)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2/t10-,11+,13-/m1/s1.
What are the key properties of [(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate?
[(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate has a molecular weight of 230.26 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate is sourced from PubChem (CID 129392345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).