[(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate

C25H19BrO7 — CID 135046318

IUPAC[(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate
SMILESO=C(O[C@@H]1OC(Br)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19BrO7/c26-21-19(30-22(27)16-10-4-1-5-11-16)20(31-23(28)17-12-6-2-7-13-17)25(32-21)33-24(29)18-14-8-3-9-15-18/h1-15,19-21,25H/t19-,20+,21?,25+/m1/s1
InChIKeyZXADWHGOPLCZHF-OEPOVDHGSA-N
MW511.32 g/mol
LogP4.37
Rot. Bonds6

About [(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate

[(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate (PubChem CID 135046318) has the molecular formula C25H19BrO7 and a molecular weight of 511.32 g/mol. Its IUPAC name is [(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate
PubChem CID135046318
Molecular FormulaC25H19BrO7
Molecular Weight511.32 g/mol
Exact Mass510.03
IUPAC Name[(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate
SMILESO=C(O[C@@H]1OC(Br)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19BrO7/c26-21-19(30-22(27)16-10-4-1-5-11-16)20(31-23(28)17-12-6-2-7-13-17)25(32-21)33-24(29)18-14-8-3-9-15-18/h1-15,19-21,25H/t19-,20+,21?,25+/m1/s1
InChIKeyZXADWHGOPLCZHF-OEPOVDHGSA-N
XLogP4.37
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.32
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate
CID 102284736
[(2S,3R,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162897
[(2S,3R,4S,5R,6S)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162898
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
(2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl) benzoate
CID 3660163
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 59760908
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 11006833
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate (CID 135046318) is [(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate is O=C(O[C@@H]1OC(Br)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate?
The InChIKey is ZXADWHGOPLCZHF-OEPOVDHGSA-N. The full InChI is InChI=1S/C25H19BrO7/c26-21-19(30-22(27)16-10-4-1-5-11-16)20(31-23(28)17-12-6-2-7-13-17)25(32-21)33-24(29)18-14-8-3-9-15-18/h1-15,19-21,25H/t19-,20+,21?,25+/m1/s1.
What are the key properties of [(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate?
[(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate has a molecular weight of 511.32 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate is sourced from PubChem (CID 135046318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).