[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate

C34H28O10 — CID 141003248

IUPAC[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1
InChIInChI=1S/C34H28O10/c35-27-26(21-40-30(36)22-13-5-1-6-14-22)41-34(44-33(39)25-19-11-4-12-20-25)29(43-32(38)24-17-9-3-10-18-24)28(27)42-31(37)23-15-7-2-8-16-23/h1-20,26-29,34-35H,21H2/t26-,27-,28+,29-,34?/m1/s1
InChIKeyIBHLAWIOLBRAAK-RIKJQNKOSA-N
MW596.59 g/mol
LogP4.24
Rot. Bonds9

About [(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 141003248) has the molecular formula C34H28O10 and a molecular weight of 596.59 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
PubChem CID141003248
Molecular FormulaC34H28O10
Molecular Weight596.59 g/mol
Exact Mass596.17
IUPAC Name[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1
InChIInChI=1S/C34H28O10/c35-27-26(21-40-30(36)22-13-5-1-6-14-22)41-34(44-33(39)25-19-11-4-12-20-25)29(43-32(38)24-17-9-3-10-18-24)28(27)42-31(37)23-15-7-2-8-16-23/h1-20,26-29,34-35H,21H2/t26-,27-,28+,29-,34?/m1/s1
InChIKeyIBHLAWIOLBRAAK-RIKJQNKOSA-N
XLogP4.24
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11113900
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate
CID 56619465
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
CID 11296334
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 126708393
[(2R,3R,4S,5R,6S)-4,5,6-tribenzoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 87439957

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate (CID 141003248) is [(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate is O=C(OC[C@H]1OC(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate?
The InChIKey is IBHLAWIOLBRAAK-RIKJQNKOSA-N. The full InChI is InChI=1S/C34H28O10/c35-27-26(21-40-30(36)22-13-5-1-6-14-22)41-34(44-33(39)25-19-11-4-12-20-25)29(43-32(38)24-17-9-3-10-18-24)28(27)42-31(37)23-15-7-2-8-16-23/h1-20,26-29,34-35H,21H2/t26-,27-,28+,29-,34?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate has a molecular weight of 596.59 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 141003248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).