3,5-dibenzoyl-2,5,6,6-tetrahydroxycyclohex-3-en-1-one

C20H16O7 — CID 57187330

IUPAC3,5-dibenzoyl-2,5,6,6-tetrahydroxycyclohex-3-en-1-one
SMILESO=C(C1=CC(O)(C(=O)c2ccccc2)C(O)(O)C(=O)C1O)c1ccccc1
InChIInChI=1S/C20H16O7/c21-15(12-7-3-1-4-8-12)14-11-19(25,20(26,27)18(24)16(14)22)17(23)13-9-5-2-6-10-13/h1-11,16,22,25-27H
InChIKeyLCCZEQBXPXYGGY-UHFFFAOYSA-N
MW368.34 g/mol
LogP0.03
Rot. Bonds4

About 3,5-dibenzoyl-2,5,6,6-tetrahydroxycyclohex-3-en-1-one

3,5-dibenzoyl-2,5,6,6-tetrahydroxycyclohex-3-en-1-one (PubChem CID 57187330) has the molecular formula C20H16O7 and a molecular weight of 368.34 g/mol. Its IUPAC name is 3,5-dibenzoyl-2,5,6,6-tetrahydroxycyclohex-3-en-1-one.

Molecular Properties

Compound Name3,5-dibenzoyl-2,5,6,6-tetrahydroxycyclohex-3-en-1-one
PubChem CID57187330
Molecular FormulaC20H16O7
Molecular Weight368.34 g/mol
Exact Mass368.09
IUPAC Name3,5-dibenzoyl-2,5,6,6-tetrahydroxycyclohex-3-en-1-one
SMILESO=C(C1=CC(O)(C(=O)c2ccccc2)C(O)(O)C(=O)C1O)c1ccccc1
InChIInChI=1S/C20H16O7/c21-15(12-7-3-1-4-8-12)14-11-19(25,20(26,27)18(24)16(14)22)17(23)13-9-5-2-6-10-13/h1-11,16,22,25-27H
InChIKeyLCCZEQBXPXYGGY-UHFFFAOYSA-N
XLogP0.03
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-benzoyl-2,2,5,6-tetrahydroxy-5-methylcyclohex-3-en-1-one
CID 57100498
diphenylmethanone
CID 3102
(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
CID 132510708
phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone
CID 22848822
(4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone
CID 70475095
diphenylmethanone;gold
CID 174931146
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779
bis(diphenylmethanone);dihydrochloride
CID 69107757
(3,4-dideuteriophenyl)-phenylmethanone
CID 102491682
magnesium;diphenylmethanone;hydride
CID 175114327
diphenylmethanone;hydron;fluoride
CID 21465824

Frequently Asked Questions

What is the IUPAC name of 3,5-dibenzoyl-2,5,6,6-tetrahydroxycyclohex-3-en-1-one?
The IUPAC name of 3,5-dibenzoyl-2,5,6,6-tetrahydroxycyclohex-3-en-1-one (CID 57187330) is 3,5-dibenzoyl-2,5,6,6-tetrahydroxycyclohex-3-en-1-one.
What is the SMILES notation for 3,5-dibenzoyl-2,5,6,6-tetrahydroxycyclohex-3-en-1-one?
The canonical SMILES for 3,5-dibenzoyl-2,5,6,6-tetrahydroxycyclohex-3-en-1-one is O=C(C1=CC(O)(C(=O)c2ccccc2)C(O)(O)C(=O)C1O)c1ccccc1.
What is the InChIKey of 3,5-dibenzoyl-2,5,6,6-tetrahydroxycyclohex-3-en-1-one?
The InChIKey is LCCZEQBXPXYGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O7/c21-15(12-7-3-1-4-8-12)14-11-19(25,20(26,27)18(24)16(14)22)17(23)13-9-5-2-6-10-13/h1-11,16,22,25-27H.
What are the key properties of 3,5-dibenzoyl-2,5,6,6-tetrahydroxycyclohex-3-en-1-one?
3,5-dibenzoyl-2,5,6,6-tetrahydroxycyclohex-3-en-1-one has a molecular weight of 368.34 g/mol, XLogP of 0.03, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibenzoyl-2,5,6,6-tetrahydroxycyclohex-3-en-1-one is sourced from PubChem (CID 57187330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).