[(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]methyl benzoate

C29H28O9 — CID 23247903

IUPAC[(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]methyl benzoate
SMILESC[C@@H](O)[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C29H28O9/c1-18(30)24-23(31)26(38-29(34)21-15-9-4-10-16-21)25(37-28(33)20-13-7-3-8-14-20)22(36-24)17-35-27(32)19-11-5-2-6-12-19/h2-16,18,22-26,30-31H,17H2,1H3/t18-,22-,23+,24-,25-,26-/m1/s1
InChIKeyIMGYFVUPMBXCFF-KWFIBPEBSA-N
MW520.53 g/mol
LogP2.80
Rot. Bonds8

About [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]methyl benzoate

[(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]methyl benzoate (PubChem CID 23247903) has the molecular formula C29H28O9 and a molecular weight of 520.53 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]methyl benzoate
PubChem CID23247903
Molecular FormulaC29H28O9
Molecular Weight520.53 g/mol
Exact Mass520.17
IUPAC Name[(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]methyl benzoate
SMILESC[C@@H](O)[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C29H28O9/c1-18(30)24-23(31)26(38-29(34)21-15-9-4-10-16-21)25(37-28(33)20-13-7-3-8-14-20)22(36-24)17-35-27(32)19-11-5-2-6-12-19/h2-16,18,22-26,30-31H,17H2,1H3/t18-,22-,23+,24-,25-,26-/m1/s1
InChIKeyIMGYFVUPMBXCFF-KWFIBPEBSA-N
XLogP2.80
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-[(1R)-1-hydroxyethyl]oxan-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

[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate
CID 10747502
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 141003248
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3S,4S)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 11121877
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]methyl benzoate (CID 23247903) is [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]methyl benzoate is C[C@@H](O)[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]methyl benzoate?
The InChIKey is IMGYFVUPMBXCFF-KWFIBPEBSA-N. The full InChI is InChI=1S/C29H28O9/c1-18(30)24-23(31)26(38-29(34)21-15-9-4-10-16-21)25(37-28(33)20-13-7-3-8-14-20)22(36-24)17-35-27(32)19-11-5-2-6-12-19/h2-16,18,22-26,30-31H,17H2,1H3/t18-,22-,23+,24-,25-,26-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]methyl benzoate?
[(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]methyl benzoate has a molecular weight of 520.53 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 23247903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).