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

C30H29N3O9 — CID 71712501

IUPAC[(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
SMILES[N-]=[N+]=NCCCO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C30H29N3O9/c31-33-32-17-10-18-38-30-26(42-29(37)22-15-8-3-9-16-22)25(41-28(36)21-13-6-2-7-14-21)24(23(19-34)39-30)40-27(35)20-11-4-1-5-12-20/h1-9,11-16,23-26,30,34H,10,17-19H2/t23-,24-,25+,26+,30+/m1/s1
InChIKeyVGVAPHPEVBTAQK-PWVMNMNYSA-N
MW575.57 g/mol
LogP4.10
Rot. Bonds12

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

[(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate (PubChem CID 71712501) has the molecular formula C30H29N3O9 and a molecular weight of 575.57 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
PubChem CID71712501
Molecular FormulaC30H29N3O9
Molecular Weight575.57 g/mol
Exact Mass575.19
IUPAC Name[(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
SMILES[N-]=[N+]=NCCCO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C30H29N3O9/c31-33-32-17-10-18-38-30-26(42-29(37)22-15-8-3-9-16-22)25(41-28(36)21-13-6-2-7-14-21)24(23(19-34)39-30)40-27(35)20-11-4-1-5-12-20/h1-9,11-16,23-26,30,34H,10,17-19H2/t23-,24-,25+,26+,30+/m1/s1
InChIKeyVGVAPHPEVBTAQK-PWVMNMNYSA-N
XLogP4.10
TPSA166.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.57
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate
CID 134575086
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid
CID 177467685
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(Z)-hex-3-enoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 11692701
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate
CID 10746466
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 126708366
[(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 175255081
[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate
CID 4317109
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate
CID 5063703

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate (CID 71712501) is [(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate is [N-]=[N+]=NCCCO[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,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
The InChIKey is VGVAPHPEVBTAQK-PWVMNMNYSA-N. The full InChI is InChI=1S/C30H29N3O9/c31-33-32-17-10-18-38-30-26(42-29(37)22-15-8-3-9-16-22)25(41-28(36)21-13-6-2-7-14-21)24(23(19-34)39-30)40-27(35)20-11-4-1-5-12-20/h1-9,11-16,23-26,30,34H,10,17-19H2/t23-,24-,25+,26+,30+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
[(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate has a molecular weight of 575.57 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 71712501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).