(2R)-2-[(2S,3R,4S)-3-benzoyl-3,4,5-trihydroxy-4,5-bis(2-phenoxyacetyl)oxolan-2-yl]-2,4-dihydroxy-1,4-diphenylbutane-1,3-dione

C43H36O13 — CID 90912085

IUPAC(2R)-2-[(2S,3R,4S)-3-benzoyl-3,4,5-trihydroxy-4,5-bis(2-phenoxyacetyl)oxolan-2-yl]-2,4-dihydroxy-1,4-diphenylbutane-1,3-dione
SMILESO=C(COc1ccccc1)C1(O)O[C@H]([C@@](O)(C(=O)c2ccccc2)C(=O)C(O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)COc1ccccc1
InChIInChI=1S/C43H36O13/c44-33(26-54-31-22-12-4-13-23-31)42(52)41(51,37(48)30-20-10-3-11-21-30)39(56-43(42,53)34(45)27-55-32-24-14-5-15-25-32)40(50,36(47)29-18-8-2-9-19-29)38(49)35(46)28-16-6-1-7-17-28/h1-25,35,39,46,50-53H,26-27H2/t35?,39-,40-,41-,42-,43?/m1/s1
InChIKeyZMECYZAKVOFISK-WSAHQVGSSA-N
MW760.75 g/mol
LogP2.63
Rot. Bonds16

About (2R)-2-[(2S,3R,4S)-3-benzoyl-3,4,5-trihydroxy-4,5-bis(2-phenoxyacetyl)oxolan-2-yl]-2,4-dihydroxy-1,4-diphenylbutane-1,3-dione

(2R)-2-[(2S,3R,4S)-3-benzoyl-3,4,5-trihydroxy-4,5-bis(2-phenoxyacetyl)oxolan-2-yl]-2,4-dihydroxy-1,4-diphenylbutane-1,3-dione (PubChem CID 90912085) has the molecular formula C43H36O13 and a molecular weight of 760.75 g/mol. Its IUPAC name is (2R)-2-[(2S,3R,4S)-3-benzoyl-3,4,5-trihydroxy-4,5-bis(2-phenoxyacetyl)oxolan-2-yl]-2,4-dihydroxy-1,4-diphenylbutane-1,3-dione.

Molecular Properties

Compound Name(2R)-2-[(2S,3R,4S)-3-benzoyl-3,4,5-trihydroxy-4,5-bis(2-phenoxyacetyl)oxolan-2-yl]-2,4-dihydroxy-1,4-diphenylbutane-1,3-dione
PubChem CID90912085
Molecular FormulaC43H36O13
Molecular Weight760.75 g/mol
Exact Mass760.22
IUPAC Name(2R)-2-[(2S,3R,4S)-3-benzoyl-3,4,5-trihydroxy-4,5-bis(2-phenoxyacetyl)oxolan-2-yl]-2,4-dihydroxy-1,4-diphenylbutane-1,3-dione
SMILESO=C(COc1ccccc1)C1(O)O[C@H]([C@@](O)(C(=O)c2ccccc2)C(=O)C(O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)COc1ccccc1
InChIInChI=1S/C43H36O13/c44-33(26-54-31-22-12-4-13-23-31)42(52)41(51,37(48)30-20-10-3-11-21-30)39(56-43(42,53)34(45)27-55-32-24-14-5-15-25-32)40(50,36(47)29-18-8-2-9-19-29)38(49)35(46)28-16-6-1-7-17-28/h1-25,35,39,46,50-53H,26-27H2/t35?,39-,40-,41-,42-,43?/m1/s1
InChIKeyZMECYZAKVOFISK-WSAHQVGSSA-N
XLogP2.63
TPSA214.19 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.75
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R)-2-[(2S,3R,4S)-3-benzoyl-3,4,5-trihydroxy-4,5-bis(2-phenoxyacetyl)oxolan-2-yl]-2,4-dihydroxy-1,4-diphenylbutane-1,3-dione with MolForge

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Related Compounds

(2S)-2-[(2S,3R,4R)-5-acetyl-3,4-dibenzoyl-3,4,5-trihydroxyoxolan-2-yl]-2,3-dihydroxy-1-phenylpropan-1-one
CID 54360522
2-phenoxyacetic acid;titanium
CID 174896747
2-hydroxy-1,2-diphenylethanone
CID 159399559
1-[(2S,3R,4S,5S,6S)-3,5-dibenzoyl-4-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone
CID 123835484
2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 154221957
2-(dioxiran-3-yl)-2-hydroxy-1,3-diphenylpropane-1,3-dione
CID 141151847
2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
CID 66757960
phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone
CID 22848822
2-hydroxy-1,2-diphenylethanone;silyloxysilane
CID 173133276
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-phenoxyacetamide
CID 10891430
(1-hydroxycyclohexyl)-phenylmethanone;2-hydroxy-1,2-diphenylethanone
CID 155168101
deuterium monohydride;2-hydroxy-1,2-diphenylethanone
CID 158356694

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3R,4S)-3-benzoyl-3,4,5-trihydroxy-4,5-bis(2-phenoxyacetyl)oxolan-2-yl]-2,4-dihydroxy-1,4-diphenylbutane-1,3-dione?
The IUPAC name of (2R)-2-[(2S,3R,4S)-3-benzoyl-3,4,5-trihydroxy-4,5-bis(2-phenoxyacetyl)oxolan-2-yl]-2,4-dihydroxy-1,4-diphenylbutane-1,3-dione (CID 90912085) is (2R)-2-[(2S,3R,4S)-3-benzoyl-3,4,5-trihydroxy-4,5-bis(2-phenoxyacetyl)oxolan-2-yl]-2,4-dihydroxy-1,4-diphenylbutane-1,3-dione.
What is the SMILES notation for (2R)-2-[(2S,3R,4S)-3-benzoyl-3,4,5-trihydroxy-4,5-bis(2-phenoxyacetyl)oxolan-2-yl]-2,4-dihydroxy-1,4-diphenylbutane-1,3-dione?
The canonical SMILES for (2R)-2-[(2S,3R,4S)-3-benzoyl-3,4,5-trihydroxy-4,5-bis(2-phenoxyacetyl)oxolan-2-yl]-2,4-dihydroxy-1,4-diphenylbutane-1,3-dione is O=C(COc1ccccc1)C1(O)O[C@H]([C@@](O)(C(=O)c2ccccc2)C(=O)C(O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)COc1ccccc1.
What is the InChIKey of (2R)-2-[(2S,3R,4S)-3-benzoyl-3,4,5-trihydroxy-4,5-bis(2-phenoxyacetyl)oxolan-2-yl]-2,4-dihydroxy-1,4-diphenylbutane-1,3-dione?
The InChIKey is ZMECYZAKVOFISK-WSAHQVGSSA-N. The full InChI is InChI=1S/C43H36O13/c44-33(26-54-31-22-12-4-13-23-31)42(52)41(51,37(48)30-20-10-3-11-21-30)39(56-43(42,53)34(45)27-55-32-24-14-5-15-25-32)40(50,36(47)29-18-8-2-9-19-29)38(49)35(46)28-16-6-1-7-17-28/h1-25,35,39,46,50-53H,26-27H2/t35?,39-,40-,41-,42-,43?/m1/s1.
What are the key properties of (2R)-2-[(2S,3R,4S)-3-benzoyl-3,4,5-trihydroxy-4,5-bis(2-phenoxyacetyl)oxolan-2-yl]-2,4-dihydroxy-1,4-diphenylbutane-1,3-dione?
(2R)-2-[(2S,3R,4S)-3-benzoyl-3,4,5-trihydroxy-4,5-bis(2-phenoxyacetyl)oxolan-2-yl]-2,4-dihydroxy-1,4-diphenylbutane-1,3-dione has a molecular weight of 760.75 g/mol, XLogP of 2.63, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3R,4S)-3-benzoyl-3,4,5-trihydroxy-4,5-bis(2-phenoxyacetyl)oxolan-2-yl]-2,4-dihydroxy-1,4-diphenylbutane-1,3-dione is sourced from PubChem (CID 90912085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).