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

C27H24O9 — CID 500427

IUPAC[(2R,3S,4S,5R,6S)-5,6-dibenzoyloxy-3,4-dihydroxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C27H24O9/c28-21-20(16-33-24(30)17-10-4-1-5-11-17)34-27(36-26(32)19-14-8-3-9-15-19)23(22(21)29)35-25(31)18-12-6-2-7-13-18/h1-15,20-23,27-29H,16H2/t20-,21-,22+,23-,27+/m1/s1
InChIKeyWIWUHYVXHHLWDA-YWZYQIPGSA-N
MW492.48 g/mol
LogP2.37
Rot. Bonds7

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

[(2R,3S,4S,5R,6S)-5,6-dibenzoyloxy-3,4-dihydroxyoxan-2-yl]methyl benzoate (PubChem CID 500427) has the molecular formula C27H24O9 and a molecular weight of 492.48 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5,6-dibenzoyloxy-3,4-dihydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-5,6-dibenzoyloxy-3,4-dihydroxyoxan-2-yl]methyl benzoate
PubChem CID500427
Molecular FormulaC27H24O9
Molecular Weight492.48 g/mol
Exact Mass492.14
IUPAC Name[(2R,3S,4S,5R,6S)-5,6-dibenzoyloxy-3,4-dihydroxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C27H24O9/c28-21-20(16-33-24(30)17-10-4-1-5-11-17)34-27(36-26(32)19-14-8-3-9-15-19)23(22(21)29)35-25(31)18-12-6-2-7-13-18/h1-15,20-23,27-29H,16H2/t20-,21-,22+,23-,27+/m1/s1
InChIKeyWIWUHYVXHHLWDA-YWZYQIPGSA-N
XLogP2.37
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5,6-dibenzoyloxy-3,4-dihydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-5,6-dibenzoyloxy-3,4-dihydroxyoxan-2-yl]methyl benzoate (CID 500427) is [(2R,3S,4S,5R,6S)-5,6-dibenzoyloxy-3,4-dihydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-5,6-dibenzoyloxy-3,4-dihydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-5,6-dibenzoyloxy-3,4-dihydroxyoxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-5,6-dibenzoyloxy-3,4-dihydroxyoxan-2-yl]methyl benzoate?
The InChIKey is WIWUHYVXHHLWDA-YWZYQIPGSA-N. The full InChI is InChI=1S/C27H24O9/c28-21-20(16-33-24(30)17-10-4-1-5-11-17)34-27(36-26(32)19-14-8-3-9-15-19)23(22(21)29)35-25(31)18-12-6-2-7-13-18/h1-15,20-23,27-29H,16H2/t20-,21-,22+,23-,27+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-5,6-dibenzoyloxy-3,4-dihydroxyoxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-5,6-dibenzoyloxy-3,4-dihydroxyoxan-2-yl]methyl benzoate has a molecular weight of 492.48 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-5,6-dibenzoyloxy-3,4-dihydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 500427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).