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

C28H26O9 — CID 10918191

IUPAC[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C28H26O9/c1-33-28-24(37-27(32)20-15-9-4-10-16-20)23(36-26(31)19-13-7-3-8-14-19)22(21(17-29)34-28)35-25(30)18-11-5-2-6-12-18/h2-16,21-24,28-29H,17H2,1H3/t21-,22-,23+,24-,28+/m1/s1
InChIKeyBHQKQQXWEXIQMI-NRUNVSGISA-N
MW506.51 g/mol
LogP3.03
Rot. Bonds8

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

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate (PubChem CID 10918191) has the molecular formula C28H26O9 and a molecular weight of 506.51 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
PubChem CID10918191
Molecular FormulaC28H26O9
Molecular Weight506.51 g/mol
Exact Mass506.16
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C28H26O9/c1-33-28-24(37-27(32)20-15-9-4-10-16-20)23(36-26(31)19-13-7-3-8-14-19)22(21(17-29)34-28)35-25(30)18-11-5-2-6-12-18/h2-16,21-24,28-29H,17H2,1H3/t21-,22-,23+,24-,28+/m1/s1
InChIKeyBHQKQQXWEXIQMI-NRUNVSGISA-N
XLogP3.03
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
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,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate (CID 10918191) is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate is CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate?
The InChIKey is BHQKQQXWEXIQMI-NRUNVSGISA-N. The full InChI is InChI=1S/C28H26O9/c1-33-28-24(37-27(32)20-15-9-4-10-16-20)23(36-26(31)19-13-7-3-8-14-19)22(21(17-29)34-28)35-25(30)18-11-5-2-6-12-18/h2-16,21-24,28-29H,17H2,1H3/t21-,22-,23+,24-,28+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate?
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate has a molecular weight of 506.51 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate is sourced from PubChem (CID 10918191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).