[(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate

C27H23BrO7 — CID 70579927

IUPAC[(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](Br)C[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23BrO7/c28-23-16-21(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(33-23)17-32-25(29)18-10-4-1-5-11-18/h1-15,21-24H,16-17H2/t21-,22+,23-,24+/m0/s1
InChIKeyQBFKMNHCXUOYHY-UARRHKHWSA-N
MW539.38 g/mol
LogP4.80
Rot. Bonds7

About [(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate

[(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate (PubChem CID 70579927) has the molecular formula C27H23BrO7 and a molecular weight of 539.38 g/mol. Its IUPAC name is [(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate
PubChem CID70579927
Molecular FormulaC27H23BrO7
Molecular Weight539.38 g/mol
Exact Mass538.06
IUPAC Name[(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](Br)C[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23BrO7/c28-23-16-21(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(33-23)17-32-25(29)18-10-4-1-5-11-18/h1-15,21-24H,16-17H2/t21-,22+,23-,24+/m0/s1
InChIKeyQBFKMNHCXUOYHY-UARRHKHWSA-N
XLogP4.80
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.38
LogP ≤ 54.80
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

[(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate
CID 102523716
[(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate
CID 134928682
[(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
[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate
CID 101034409
[(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate
CID 67631238
[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-deuterio-6-hydroxyoxan-2-yl]methyl benzoate
CID 136768618
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate (CID 70579927) is [(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@H](Br)C[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate?
The InChIKey is QBFKMNHCXUOYHY-UARRHKHWSA-N. The full InChI is InChI=1S/C27H23BrO7/c28-23-16-21(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(33-23)17-32-25(29)18-10-4-1-5-11-18/h1-15,21-24H,16-17H2/t21-,22+,23-,24+/m0/s1.
What are the key properties of [(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate?
[(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate has a molecular weight of 539.38 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate is sourced from PubChem (CID 70579927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).