[(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate

C27H23N3O9 — CID 174641728

IUPAC[(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate
SMILES[N-]=[N+]=NC(O)[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](C=O)OC(=O)c1ccccc1
InChIInChI=1S/C27H23N3O9/c28-30-29-24(33)21(32)23(39-27(36)19-14-8-3-9-15-19)22(38-26(35)18-12-6-2-7-13-18)20(16-31)37-25(34)17-10-4-1-5-11-17/h1-16,20-24,32-33H/t20-,21-,22+,23+,24?/m0/s1
InChIKeyVHLFCKWXKHDTNS-NNKIWQPVSA-N
MW533.49 g/mol
LogP2.85
Rot. Bonds12

About [(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate

[(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate (PubChem CID 174641728) has the molecular formula C27H23N3O9 and a molecular weight of 533.49 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate
PubChem CID174641728
Molecular FormulaC27H23N3O9
Molecular Weight533.49 g/mol
Exact Mass533.14
IUPAC Name[(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate
SMILES[N-]=[N+]=NC(O)[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](C=O)OC(=O)c1ccccc1
InChIInChI=1S/C27H23N3O9/c28-30-29-24(33)21(32)23(39-27(36)19-14-8-3-9-15-19)22(38-26(35)18-12-6-2-7-13-18)20(16-31)37-25(34)17-10-4-1-5-11-17/h1-16,20-24,32-33H/t20-,21-,22+,23+,24?/m0/s1
InChIKeyVHLFCKWXKHDTNS-NNKIWQPVSA-N
XLogP2.85
TPSA185.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate
CID 54253557
[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
(1-azido-3-oxopropan-2-yl) benzoate
CID 71335643
(3,4-dihydroxy-1-oxobutan-2-yl) benzoate
CID 174516706
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
(2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate
CID 500038
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate
CID 175332056
[4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate
CID 542490
[hydroxy(phenyl)methyl] benzoate
CID 22715526
(2S,3R)-2-azido-3-hydroxy-1-phenylbutan-1-one
CID 10262355
[(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate
CID 10093737
[(2R,3R,4R,5R)-5-azido-2-hydroxy-6-oxo-3,4-bis(phenylmethoxy)hexyl] acetate
CID 172882942

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate (CID 174641728) is [(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate is [N-]=[N+]=NC(O)[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](C=O)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate?
The InChIKey is VHLFCKWXKHDTNS-NNKIWQPVSA-N. The full InChI is InChI=1S/C27H23N3O9/c28-30-29-24(33)21(32)23(39-27(36)19-14-8-3-9-15-19)22(38-26(35)18-12-6-2-7-13-18)20(16-31)37-25(34)17-10-4-1-5-11-17/h1-16,20-24,32-33H/t20-,21-,22+,23+,24?/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate?
[(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate has a molecular weight of 533.49 g/mol, XLogP of 2.85, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate is sourced from PubChem (CID 174641728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).