[(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate

C27H23BrO8 — CID 67631238

IUPAC[(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OBr)O1)c1ccccc1
InChIInChI=1S/C27H23BrO8/c28-36-27-23(35-26(31)20-14-8-3-9-15-20)22(34-25(30)19-12-6-2-7-13-19)16-21(33-27)17-32-24(29)18-10-4-1-5-11-18/h1-15,21-23,27H,16-17H2/t21-,22-,23+,27+/m0/s1
InChIKeyAAGBJIJHYOOYFS-OJXRJRMYSA-N
MW555.38 g/mol
LogP4.74
Rot. Bonds8

About [(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate

[(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate (PubChem CID 67631238) has the molecular formula C27H23BrO8 and a molecular weight of 555.38 g/mol. Its IUPAC name is [(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate
PubChem CID67631238
Molecular FormulaC27H23BrO8
Molecular Weight555.38 g/mol
Exact Mass554.06
IUPAC Name[(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OBr)O1)c1ccccc1
InChIInChI=1S/C27H23BrO8/c28-36-27-23(35-26(31)20-14-8-3-9-15-20)22(34-25(30)19-12-6-2-7-13-19)16-21(33-27)17-32-24(29)18-10-4-1-5-11-18/h1-15,21-23,27H,16-17H2/t21-,22-,23+,27+/m0/s1
InChIKeyAAGBJIJHYOOYFS-OJXRJRMYSA-N
XLogP4.74
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.38
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370
[(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate
CID 70401992
[(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 70579927
(5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate
CID 71171088
[(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate
CID 102523716
[(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 11714751
[(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate
CID 134928682
[(2S,4S,5R,6R)-6-[5-amino-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate
CID 68989726
[(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate
CID 11242511
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(2S,4R,5S)-4-hydroxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate
CID 70223432

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate (CID 67631238) is [(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate is O=C(OC[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OBr)O1)c1ccccc1.
What is the InChIKey of [(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate?
The InChIKey is AAGBJIJHYOOYFS-OJXRJRMYSA-N. The full InChI is InChI=1S/C27H23BrO8/c28-36-27-23(35-26(31)20-14-8-3-9-15-20)22(34-25(30)19-12-6-2-7-13-19)16-21(33-27)17-32-24(29)18-10-4-1-5-11-18/h1-15,21-23,27H,16-17H2/t21-,22-,23+,27+/m0/s1.
What are the key properties of [(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate?
[(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate has a molecular weight of 555.38 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 67631238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).