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

C29H24N2O8 — CID 134909822

IUPAC[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)oxolan-2-yl]methyl benzoate
SMILESCc1nc([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)no1
InChIInChI=1S/C29H24N2O8/c1-18-30-26(31-39-18)25-24(38-29(34)21-15-9-4-10-16-21)23(37-28(33)20-13-7-3-8-14-20)22(36-25)17-35-27(32)19-11-5-2-6-12-19/h2-16,22-25H,17H2,1H3/t22-,23-,24-,25-/m1/s1
InChIKeySAMVLNLSUHSMGV-ZGFBMJKBSA-N
MW528.52 g/mol
LogP4.13
Rot. Bonds8

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

[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)oxolan-2-yl]methyl benzoate (PubChem CID 134909822) has the molecular formula C29H24N2O8 and a molecular weight of 528.52 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)oxolan-2-yl]methyl benzoate
PubChem CID134909822
Molecular FormulaC29H24N2O8
Molecular Weight528.52 g/mol
Exact Mass528.15
IUPAC Name[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)oxolan-2-yl]methyl benzoate
SMILESCc1nc([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)no1
InChIInChI=1S/C29H24N2O8/c1-18-30-26(31-39-18)25-24(38-29(34)21-15-9-4-10-16-21)23(37-28(33)20-13-7-3-8-14-20)22(36-25)17-35-27(32)19-11-5-2-6-12-19/h2-16,22-25H,17H2,1H3/t22-,23-,24-,25-/m1/s1
InChIKeySAMVLNLSUHSMGV-ZGFBMJKBSA-N
XLogP4.13
TPSA127.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate
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CID 12806351
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806353
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)oxolan-2-yl]methyl benzoate (CID 134909822) is [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)oxolan-2-yl]methyl benzoate is Cc1nc([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)no1.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is SAMVLNLSUHSMGV-ZGFBMJKBSA-N. The full InChI is InChI=1S/C29H24N2O8/c1-18-30-26(31-39-18)25-24(38-29(34)21-15-9-4-10-16-21)23(37-28(33)20-13-7-3-8-14-20)22(36-25)17-35-27(32)19-11-5-2-6-12-19/h2-16,22-25H,17H2,1H3/t22-,23-,24-,25-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)oxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 528.52 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 134909822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).