(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate

C26H20O6 — CID 12660047

IUPAC(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
SMILESO=C(OC1C=CC(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20O6/c27-24(18-10-4-1-5-11-18)30-21-16-17-22(31-25(28)19-12-6-2-7-13-19)23(21)32-26(29)20-14-8-3-9-15-20/h1-17,21-23H
InChIKeySRAWTHYPFFBVIL-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.23
Rot. Bonds6

About (4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate

(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate (PubChem CID 12660047) has the molecular formula C26H20O6 and a molecular weight of 428.44 g/mol. Its IUPAC name is (4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate.

Molecular Properties

Compound Name(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
PubChem CID12660047
Molecular FormulaC26H20O6
Molecular Weight428.44 g/mol
Exact Mass428.13
IUPAC Name(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
SMILESO=C(OC1C=CC(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20O6/c27-24(18-10-4-1-5-11-18)30-21-16-17-22(31-25(28)19-12-6-2-7-13-19)23(21)32-26(29)20-14-8-3-9-15-20/h1-17,21-23H
InChIKeySRAWTHYPFFBVIL-UHFFFAOYSA-N
XLogP4.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891
(4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane
CID 161382520
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
[(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate
CID 100984152
[(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate
CID 102450483
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
octasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 10909121

Frequently Asked Questions

What is the IUPAC name of (4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate?
The IUPAC name of (4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate (CID 12660047) is (4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate.
What is the SMILES notation for (4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate?
The canonical SMILES for (4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate is O=C(OC1C=CC(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate?
The InChIKey is SRAWTHYPFFBVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O6/c27-24(18-10-4-1-5-11-18)30-21-16-17-22(31-25(28)19-12-6-2-7-13-19)23(21)32-26(29)20-14-8-3-9-15-20/h1-17,21-23H.
What are the key properties of (4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate?
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate has a molecular weight of 428.44 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate is sourced from PubChem (CID 12660047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).