2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethyl-1,3-selenazole-4-carboxylic acid

C32H27NO9Se — CID 88677003

IUPAC2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethyl-1,3-selenazole-4-carboxylic acid
SMILESCCc1[se]c([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)nc1C(=O)O
InChIInChI=1S/C32H27NO9Se/c1-2-23-24(29(34)35)33-28(43-23)27-26(42-32(38)21-16-10-5-11-17-21)25(41-31(37)20-14-8-4-9-15-20)22(40-27)18-39-30(36)19-12-6-3-7-13-19/h3-17,22,25-27H,2,18H2,1H3,(H,34,35)/t22-,25-,26-,27-/m1/s1
InChIKeyOKARPOPQTJZVMQ-UUSJWDGRSA-N
MW648.53 g/mol
LogP4.15
Rot. Bonds10

About 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethyl-1,3-selenazole-4-carboxylic acid

2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethyl-1,3-selenazole-4-carboxylic acid (PubChem CID 88677003) has the molecular formula C32H27NO9Se and a molecular weight of 648.53 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethyl-1,3-selenazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethyl-1,3-selenazole-4-carboxylic acid
PubChem CID88677003
Molecular FormulaC32H27NO9Se
Molecular Weight648.53 g/mol
Exact Mass649.09
IUPAC Name2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethyl-1,3-selenazole-4-carboxylic acid
SMILESCCc1[se]c([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)nc1C(=O)O
InChIInChI=1S/C32H27NO9Se/c1-2-23-24(29(34)35)33-28(43-23)27-26(42-32(38)21-16-10-5-11-17-21)25(41-31(37)20-14-8-4-9-15-20)22(40-27)18-39-30(36)19-12-6-3-7-13-19/h3-17,22,25-27H,2,18H2,1H3,(H,34,35)/t22-,25-,26-,27-/m1/s1
InChIKeyOKARPOPQTJZVMQ-UUSJWDGRSA-N
XLogP4.15
TPSA138.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethoxycarbonyl-2-methylpyrimidine-4-carboxylic acid
CID 15404977
[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate
CID 22865608
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)oxolan-2-yl]methyl benzoate
CID 134909822
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(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
[(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
[(2R,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(5-phenyl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate
CID 2728910
[(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 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethyl-1,3-selenazole-4-carboxylic acid?
The IUPAC name of 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethyl-1,3-selenazole-4-carboxylic acid (CID 88677003) is 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethyl-1,3-selenazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethyl-1,3-selenazole-4-carboxylic acid?
The canonical SMILES for 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethyl-1,3-selenazole-4-carboxylic acid is CCc1[se]c([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)nc1C(=O)O.
What is the InChIKey of 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethyl-1,3-selenazole-4-carboxylic acid?
The InChIKey is OKARPOPQTJZVMQ-UUSJWDGRSA-N. The full InChI is InChI=1S/C32H27NO9Se/c1-2-23-24(29(34)35)33-28(43-23)27-26(42-32(38)21-16-10-5-11-17-21)25(41-31(37)20-14-8-4-9-15-20)22(40-27)18-39-30(36)19-12-6-3-7-13-19/h3-17,22,25-27H,2,18H2,1H3,(H,34,35)/t22-,25-,26-,27-/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethyl-1,3-selenazole-4-carboxylic acid?
2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethyl-1,3-selenazole-4-carboxylic acid has a molecular weight of 648.53 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethyl-1,3-selenazole-4-carboxylic acid is sourced from PubChem (CID 88677003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).