[(1R,6S)-6-benzoyloxy-5-oxocyclohex-3-en-1-yl] benzoate

C20H16O5 — CID 10404740

IUPAC[(1R,6S)-6-benzoyloxy-5-oxocyclohex-3-en-1-yl] benzoate
SMILESO=C(O[C@@H]1C(=O)C=CC[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16O5/c21-16-12-7-13-17(24-19(22)14-8-3-1-4-9-14)18(16)25-20(23)15-10-5-2-6-11-15/h1-12,17-18H,13H2/t17-,18-/m1/s1
InChIKeyUIAYCSGGYRDSAP-QZTJIDSGSA-N
MW336.34 g/mol
LogP2.97
Rot. Bonds4

About [(1R,6S)-6-benzoyloxy-5-oxocyclohex-3-en-1-yl] benzoate

[(1R,6S)-6-benzoyloxy-5-oxocyclohex-3-en-1-yl] benzoate (PubChem CID 10404740) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is [(1R,6S)-6-benzoyloxy-5-oxocyclohex-3-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,6S)-6-benzoyloxy-5-oxocyclohex-3-en-1-yl] benzoate
PubChem CID10404740
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name[(1R,6S)-6-benzoyloxy-5-oxocyclohex-3-en-1-yl] benzoate
SMILESO=C(O[C@@H]1C(=O)C=CC[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16O5/c21-16-12-7-13-17(24-19(22)14-8-3-1-4-9-14)18(16)25-20(23)15-10-5-2-6-11-15/h1-12,17-18H,13H2/t17-,18-/m1/s1
InChIKeyUIAYCSGGYRDSAP-QZTJIDSGSA-N
XLogP2.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,6S)-6-benzoyloxy-5-oxocyclohex-3-en-1-yl] benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-6-benzoyloxy-5-oxocyclohex-3-en-1-yl] benzoate?
The IUPAC name of [(1R,6S)-6-benzoyloxy-5-oxocyclohex-3-en-1-yl] benzoate (CID 10404740) is [(1R,6S)-6-benzoyloxy-5-oxocyclohex-3-en-1-yl] benzoate.
What is the SMILES notation for [(1R,6S)-6-benzoyloxy-5-oxocyclohex-3-en-1-yl] benzoate?
The canonical SMILES for [(1R,6S)-6-benzoyloxy-5-oxocyclohex-3-en-1-yl] benzoate is O=C(O[C@@H]1C(=O)C=CC[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,6S)-6-benzoyloxy-5-oxocyclohex-3-en-1-yl] benzoate?
The InChIKey is UIAYCSGGYRDSAP-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H16O5/c21-16-12-7-13-17(24-19(22)14-8-3-1-4-9-14)18(16)25-20(23)15-10-5-2-6-11-15/h1-12,17-18H,13H2/t17-,18-/m1/s1.
What are the key properties of [(1R,6S)-6-benzoyloxy-5-oxocyclohex-3-en-1-yl] benzoate?
[(1R,6S)-6-benzoyloxy-5-oxocyclohex-3-en-1-yl] benzoate has a molecular weight of 336.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-6-benzoyloxy-5-oxocyclohex-3-en-1-yl] benzoate is sourced from PubChem (CID 10404740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).