[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxoimidazolidin-1-yl)oxolan-2-yl]methyl benzoate

C29H26N2O8 — CID 90663495

IUPAC[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxoimidazolidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](N2CCNC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26N2O8/c32-26(19-10-4-1-5-11-19)36-18-22-23(38-27(33)20-12-6-2-7-13-20)24(25(37-22)31-17-16-30-29(31)35)39-28(34)21-14-8-3-9-15-21/h1-15,22-25H,16-18H2,(H,30,35)/t22-,23-,24-,25-/m1/s1
InChIKeyRGDFLTPTYRPMKD-ZGFBMJKBSA-N
MW530.53 g/mol
LogP3.04
Rot. Bonds8

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxoimidazolidin-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxoimidazolidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 90663495) has the molecular formula C29H26N2O8 and a molecular weight of 530.53 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxoimidazolidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxoimidazolidin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID90663495
Molecular FormulaC29H26N2O8
Molecular Weight530.53 g/mol
Exact Mass530.17
IUPAC Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxoimidazolidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](N2CCNC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26N2O8/c32-26(19-10-4-1-5-11-19)36-18-22-23(38-27(33)20-12-6-2-7-13-20)24(25(37-22)31-17-16-30-29(31)35)39-28(34)21-14-8-3-9-15-21/h1-15,22-25H,16-18H2,(H,30,35)/t22-,23-,24-,25-/m1/s1
InChIKeyRGDFLTPTYRPMKD-ZGFBMJKBSA-N
XLogP3.04
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxoimidazolidin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxoimidazolidin-1-yl)oxolan-2-yl]methyl benzoate (CID 90663495) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxoimidazolidin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxoimidazolidin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxoimidazolidin-1-yl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](N2CCNC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxoimidazolidin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is RGDFLTPTYRPMKD-ZGFBMJKBSA-N. The full InChI is InChI=1S/C29H26N2O8/c32-26(19-10-4-1-5-11-19)36-18-22-23(38-27(33)20-12-6-2-7-13-20)24(25(37-22)31-17-16-30-29(31)35)39-28(34)21-14-8-3-9-15-21/h1-15,22-25H,16-18H2,(H,30,35)/t22-,23-,24-,25-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxoimidazolidin-1-yl)oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxoimidazolidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 530.53 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxoimidazolidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 90663495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).