[(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate

C32H37NO11 — CID 132520644

IUPAC[(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
SMILESCC(=O)CCC(=O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](NC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C32H37NO11/c1-20(34)14-16-26(37)40-19-25-29(43-27(38)17-15-21(2)35)30(44-31(39)24-12-8-5-9-13-24)28(33-22(3)36)32(42-25)41-18-23-10-6-4-7-11-23/h4-13,25,28-30,32H,14-19H2,1-3H3,(H,33,36)/t25-,28-,29-,30+,32-/m1/s1
InChIKeyOWBQWXGYNNFNPV-CGRIEFSBSA-N
MW611.64 g/mol
LogP2.85
Rot. Bonds15

About [(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate

[(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate (PubChem CID 132520644) has the molecular formula C32H37NO11 and a molecular weight of 611.64 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
PubChem CID132520644
Molecular FormulaC32H37NO11
Molecular Weight611.64 g/mol
Exact Mass611.24
IUPAC Name[(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
SMILESCC(=O)CCC(=O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](NC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C32H37NO11/c1-20(34)14-16-26(37)40-19-25-29(43-27(38)17-15-21(2)35)30(44-31(39)24-12-8-5-9-13-24)28(33-22(3)36)32(42-25)41-18-23-10-6-4-7-11-23/h4-13,25,28-30,32H,14-19H2,1-3H3,(H,33,36)/t25-,28-,29-,30+,32-/m1/s1
InChIKeyOWBQWXGYNNFNPV-CGRIEFSBSA-N
XLogP2.85
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.64
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate with MolForge

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Related Compounds

(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate
CID 4251848
[(2R,3R,4R,5S,6S)-5-acetamido-2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-3-hydroxy-6-phenylmethoxyoxan-4-yl] benzoate
CID 163073072
[(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate
CID 59253377
[(2R,3S,4R,5R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 101051897
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
[(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl] 9H-fluoren-9-ylmethyl phosphate
CID 23280427
[5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate
CID 90058917
[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate
CID 91699496
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101147265
benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11274104

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate (CID 132520644) is [(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate is CC(=O)CCC(=O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](NC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)CCC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate?
The InChIKey is OWBQWXGYNNFNPV-CGRIEFSBSA-N. The full InChI is InChI=1S/C32H37NO11/c1-20(34)14-16-26(37)40-19-25-29(43-27(38)17-15-21(2)35)30(44-31(39)24-12-8-5-9-13-24)28(33-22(3)36)32(42-25)41-18-23-10-6-4-7-11-23/h4-13,25,28-30,32H,14-19H2,1-3H3,(H,33,36)/t25-,28-,29-,30+,32-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate?
[(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate has a molecular weight of 611.64 g/mol, XLogP of 2.85, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate is sourced from PubChem (CID 132520644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).