2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone

C26H21BrO8 — CID 154221957

IUPAC2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESO=C(c1ccccc1)C(O)[C@H]1OC(O)(Br)[C@@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C26H21BrO8/c27-26(34)25(33,22(31)18-14-8-3-9-15-18)24(32,21(30)17-12-6-2-7-13-17)23(35-26)20(29)19(28)16-10-4-1-5-11-16/h1-15,20,23,29,32-34H/t20?,23-,24-,25-,26?/m1/s1
InChIKeyKUXBZVBWCSSSLE-PJJZGAISSA-N
MW541.35 g/mol
LogP1.90
Rot. Bonds7

About 2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone

2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone (PubChem CID 154221957) has the molecular formula C26H21BrO8 and a molecular weight of 541.35 g/mol. Its IUPAC name is 2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone.

Molecular Properties

Compound Name2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
PubChem CID154221957
Molecular FormulaC26H21BrO8
Molecular Weight541.35 g/mol
Exact Mass540.04
IUPAC Name2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESO=C(c1ccccc1)C(O)[C@H]1OC(O)(Br)[C@@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C26H21BrO8/c27-26(34)25(33,22(31)18-14-8-3-9-15-18)24(32,21(30)17-12-6-2-7-13-17)23(35-26)20(29)19(28)16-10-4-1-5-11-16/h1-15,20,23,29,32-34H/t20?,23-,24-,25-,26?/m1/s1
InChIKeyKUXBZVBWCSSSLE-PJJZGAISSA-N
XLogP1.90
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.35
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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
2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone
CID 18607430
[(2R,3R,4R,5S)-2,4-dibenzoyl-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypofluorite
CID 174859945
phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone
CID 22848822
[(2R,4S,5R)-3,3-difluoro-2,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-4-(naphthalene-2-carbonyl)oxolan-2-yl] methanesulfonate
CID 87360164
2-[(2R,3S,4R,5R)-3-acetyl-5-bromo-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 57072530
[(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 164897096
2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone
CID 87703924
1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxo-2-phenylethyl]oxolan-2-yl]-5-nitropyridin-2-one
CID 124931016
2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 70004536
2-[(2S,3S,5S)-3,5-dihydroxy-5-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 90939565
2-[(2S,3R,4R,5R)-3,4-dibenzoyl-2,5-dichloro-3,4,6-trihydroxy-6-isocyanooxan-2-yl]-2-hydroxy-1-phenylethanone
CID 88669624

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
The IUPAC name of 2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone (CID 154221957) is 2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone.
What is the SMILES notation for 2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
The canonical SMILES for 2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone is O=C(c1ccccc1)C(O)[C@H]1OC(O)(Br)[C@@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1.
What is the InChIKey of 2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
The InChIKey is KUXBZVBWCSSSLE-PJJZGAISSA-N. The full InChI is InChI=1S/C26H21BrO8/c27-26(34)25(33,22(31)18-14-8-3-9-15-18)24(32,21(30)17-12-6-2-7-13-17)23(35-26)20(29)19(28)16-10-4-1-5-11-16/h1-15,20,23,29,32-34H/t20?,23-,24-,25-,26?/m1/s1.
What are the key properties of 2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone has a molecular weight of 541.35 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 154221957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).