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

C35H37NO10 — CID 59253377

IUPAC[(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate
SMILESCC(=O)CCCCO[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1NC(C)=O
InChIInChI=1S/C35H37NO10/c1-23(37)14-12-13-21-42-35-29(36-24(2)38)31(46-34(41)27-19-10-5-11-20-27)30(45-33(40)26-17-8-4-9-18-26)28(44-35)22-43-32(39)25-15-6-3-7-16-25/h3-11,15-20,28-31,35H,12-14,21-22H2,1-2H3,(H,36,38)/t28?,29?,30-,31+,35+/m0/s1
InChIKeyCZZNVFUGXNZJQP-ZFNGFCEZSA-N
MW631.68 g/mol
LogP4.30
Rot. Bonds14

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

[(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate (PubChem CID 59253377) has the molecular formula C35H37NO10 and a molecular weight of 631.68 g/mol. Its IUPAC name is [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate
PubChem CID59253377
Molecular FormulaC35H37NO10
Molecular Weight631.68 g/mol
Exact Mass631.24
IUPAC Name[(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate
SMILESCC(=O)CCCCO[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1NC(C)=O
InChIInChI=1S/C35H37NO10/c1-23(37)14-12-13-21-42-35-29(36-24(2)38)31(46-34(41)27-19-10-5-11-20-27)30(45-33(40)26-17-8-4-9-18-26)28(44-35)22-43-32(39)25-15-6-3-7-16-25/h3-11,15-20,28-31,35H,12-14,21-22H2,1-2H3,(H,36,38)/t28?,29?,30-,31+,35+/m0/s1
InChIKeyCZZNVFUGXNZJQP-ZFNGFCEZSA-N
XLogP4.30
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.68
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

[5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate
CID 90058917
[(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate
CID 59306067
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dibenzoyloxy-6-[5-oxo-5-(6-oxohexylamino)pentoxy]oxan-2-yl]methyl benzoate
CID 172767237
[(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 132520644
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 14393274
[(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 21039570
[(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
(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate
CID 4251848
[6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 162805911
[(2R,3R,4S,5S,6R)-6-acetamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 102290990
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]oxy-6-(9-methoxy-9-oxononoxy)oxan-2-yl]methyl benzoate
CID 22813379

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate (CID 59253377) is [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate is CC(=O)CCCCO[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1NC(C)=O.
What is the InChIKey of [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate?
The InChIKey is CZZNVFUGXNZJQP-ZFNGFCEZSA-N. The full InChI is InChI=1S/C35H37NO10/c1-23(37)14-12-13-21-42-35-29(36-24(2)38)31(46-34(41)27-19-10-5-11-20-27)30(45-33(40)26-17-8-4-9-18-26)28(44-35)22-43-32(39)25-15-6-3-7-16-25/h3-11,15-20,28-31,35H,12-14,21-22H2,1-2H3,(H,36,38)/t28?,29?,30-,31+,35+/m0/s1.
What are the key properties of [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate?
[(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate has a molecular weight of 631.68 g/mol, XLogP of 4.30, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 59253377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).