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

C27H24O9 — CID 56619465

IUPAC[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O)c1ccccc1
InChIInChI=1S/C27H24O9/c28-21-20(16-33-24(29)17-10-4-1-5-11-17)34-27(32)23(36-26(31)19-14-8-3-9-15-19)22(21)35-25(30)18-12-6-2-7-13-18/h1-15,20-23,27-28,32H,16H2/t20-,21+,22+,23-,27+/m1/s1
InChIKeySQYQMKSXNQIIGQ-PUJHRNRVSA-N
MW492.48 g/mol
LogP2.37
Rot. Bonds7

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

[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate (PubChem CID 56619465) has the molecular formula C27H24O9 and a molecular weight of 492.48 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate
PubChem CID56619465
Molecular FormulaC27H24O9
Molecular Weight492.48 g/mol
Exact Mass492.14
IUPAC Name[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O)c1ccccc1
InChIInChI=1S/C27H24O9/c28-21-20(16-33-24(29)17-10-4-1-5-11-17)34-27(32)23(36-26(31)19-14-8-3-9-15-19)22(21)35-25(30)18-12-6-2-7-13-18/h1-15,20-23,27-28,32H,16H2/t20-,21+,22+,23-,27+/m1/s1
InChIKeySQYQMKSXNQIIGQ-PUJHRNRVSA-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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Related Compounds

[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(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)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 141003248
[(2R,3S,4S)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 11121877
[(2R,3R,4S)-4-benzoyloxy-3-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 126567775
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate (CID 56619465) is [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate?
The InChIKey is SQYQMKSXNQIIGQ-PUJHRNRVSA-N. The full InChI is InChI=1S/C27H24O9/c28-21-20(16-33-24(29)17-10-4-1-5-11-17)34-27(32)23(36-26(31)19-14-8-3-9-15-19)22(21)35-25(30)18-12-6-2-7-13-18/h1-15,20-23,27-28,32H,16H2/t20-,21+,22+,23-,27+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-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)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 56619465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).