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

C29H27NO9 — CID 14393274

IUPAC[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
SMILESCC(=O)N[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@@H]1O
InChIInChI=1S/C29H27NO9/c1-18(31)30-23-25(39-28(34)21-15-9-4-10-16-21)24(38-27(33)20-13-7-3-8-14-20)22(37-29(23)35)17-36-26(32)19-11-5-2-6-12-19/h2-16,22-25,29,35H,17H2,1H3,(H,30,31)/t22-,23-,24-,25-,29+/m1/s1
InChIKeyKESYOCSVVBUWEQ-LPSUVQJGSA-N
MW533.53 g/mol
LogP2.52
Rot. Bonds8

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

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 14393274) has the molecular formula C29H27NO9 and a molecular weight of 533.53 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
PubChem CID14393274
Molecular FormulaC29H27NO9
Molecular Weight533.53 g/mol
Exact Mass533.17
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
SMILESCC(=O)N[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@@H]1O
InChIInChI=1S/C29H27NO9/c1-18(31)30-23-25(39-28(34)21-15-9-4-10-16-21)24(38-27(33)20-13-7-3-8-14-20)22(37-29(23)35)17-36-26(32)19-11-5-2-6-12-19/h2-16,22-25,29,35H,17H2,1H3,(H,30,31)/t22-,23-,24-,25-,29+/m1/s1
InChIKeyKESYOCSVVBUWEQ-LPSUVQJGSA-N
XLogP2.52
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate with MolForge

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Launch Full Analysis

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,3R,4S,5S,6R)-6-acetamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 102290990
[(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
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 171123290
[(2R,3S,4S)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 11121877
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 165343467
[(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate
CID 59253377

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate (CID 14393274) is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate is CC(=O)N[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate?
The InChIKey is KESYOCSVVBUWEQ-LPSUVQJGSA-N. The full InChI is InChI=1S/C29H27NO9/c1-18(31)30-23-25(39-28(34)21-15-9-4-10-16-21)24(38-27(33)20-13-7-3-8-14-20)22(37-29(23)35)17-36-26(32)19-11-5-2-6-12-19/h2-16,22-25,29,35H,17H2,1H3,(H,30,31)/t22-,23-,24-,25-,29+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate?
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate has a molecular weight of 533.53 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 14393274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).