[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate

C30H24N2O7 — CID 22865608

IUPAC[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1O[C@H](c2ncccn2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24N2O7/c33-28(20-11-4-1-5-12-20)36-19-23-24(38-29(34)21-13-6-2-7-14-21)25(26(37-23)27-31-17-10-18-32-27)39-30(35)22-15-8-3-9-16-22/h1-18,23-26H,19H2/t23-,24-,25-,26-/m0/s1
InChIKeyJFPFDZLHBGMGQU-CQJMVLFOSA-N
MW524.53 g/mol
LogP4.22
Rot. Bonds8

About [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate

[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate (PubChem CID 22865608) has the molecular formula C30H24N2O7 and a molecular weight of 524.53 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate
PubChem CID22865608
Molecular FormulaC30H24N2O7
Molecular Weight524.53 g/mol
Exact Mass524.16
IUPAC Name[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1O[C@H](c2ncccn2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24N2O7/c33-28(20-11-4-1-5-12-20)36-19-23-24(38-29(34)21-13-6-2-7-14-21)25(26(37-23)27-31-17-10-18-32-27)39-30(35)22-15-8-3-9-16-22/h1-18,23-26H,19H2/t23-,24-,25-,26-/m0/s1
InChIKeyJFPFDZLHBGMGQU-CQJMVLFOSA-N
XLogP4.22
TPSA113.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)oxolan-2-yl]methyl benzoate
CID 134909822
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate
CID 176753123
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(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,4R,5S)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806351
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate (CID 22865608) is [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate is O=C(OC[C@@H]1O[C@H](c2ncccn2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate?
The InChIKey is JFPFDZLHBGMGQU-CQJMVLFOSA-N. The full InChI is InChI=1S/C30H24N2O7/c33-28(20-11-4-1-5-12-20)36-19-23-24(38-29(34)21-13-6-2-7-14-21)25(26(37-23)27-31-17-10-18-32-27)39-30(35)22-15-8-3-9-16-22/h1-18,23-26H,19H2/t23-,24-,25-,26-/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate?
[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate has a molecular weight of 524.53 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 22865608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).