[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(5,6-dimethyl-1H-benzimidazol-2-yl)oxan-2-yl]methyl benzoate

C43H36N2O9 — CID 102222402

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(5,6-dimethyl-1H-benzimidazol-2-yl)oxan-2-yl]methyl benzoate
SMILESCc1cc2nc([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C43H36N2O9/c1-26-23-32-33(24-27(26)2)45-39(44-32)38-37(54-43(49)31-21-13-6-14-22-31)36(53-42(48)30-19-11-5-12-20-30)35(52-41(47)29-17-9-4-10-18-29)34(51-38)25-50-40(46)28-15-7-3-8-16-28/h3-24,34-38H,25H2,1-2H3,(H,44,45)/t34-,35-,36+,37-,38-/m1/s1
InChIKeyJIUGBHMYSUIOIO-JTDOPDNRSA-N
MW724.77 g/mol
LogP7.15
Rot. Bonds10

About [(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(5,6-dimethyl-1H-benzimidazol-2-yl)oxan-2-yl]methyl benzoate

[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(5,6-dimethyl-1H-benzimidazol-2-yl)oxan-2-yl]methyl benzoate (PubChem CID 102222402) has the molecular formula C43H36N2O9 and a molecular weight of 724.77 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(5,6-dimethyl-1H-benzimidazol-2-yl)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(5,6-dimethyl-1H-benzimidazol-2-yl)oxan-2-yl]methyl benzoate
PubChem CID102222402
Molecular FormulaC43H36N2O9
Molecular Weight724.77 g/mol
Exact Mass724.24
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(5,6-dimethyl-1H-benzimidazol-2-yl)oxan-2-yl]methyl benzoate
SMILESCc1cc2nc([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C43H36N2O9/c1-26-23-32-33(24-27(26)2)45-39(44-32)38-37(54-43(49)31-21-13-6-14-22-31)36(53-42(48)30-19-11-5-12-20-30)35(52-41(47)29-17-9-4-10-18-29)34(51-38)25-50-40(46)28-15-7-3-8-16-28/h3-24,34-38H,25H2,1-2H3,(H,44,45)/t34-,35-,36+,37-,38-/m1/s1
InChIKeyJIUGBHMYSUIOIO-JTDOPDNRSA-N
XLogP7.15
TPSA143.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.77
LogP ≤ 57.15
H-Bond Donors ≤ 51
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
CID 22865608
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)oxolan-2-yl]methyl benzoate
CID 134909822
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-chloro-7H-purin-8-yl)oxolan-2-yl]methyl 2-methylbenzoate
CID 87854131
6-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethoxycarbonyl-2-methylpyrimidine-4-carboxylic acid
CID 15404977
[(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
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313
[(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 71164685
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(5,6-dimethyl-1H-benzimidazol-2-yl)oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(5,6-dimethyl-1H-benzimidazol-2-yl)oxan-2-yl]methyl benzoate (CID 102222402) is [(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(5,6-dimethyl-1H-benzimidazol-2-yl)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(5,6-dimethyl-1H-benzimidazol-2-yl)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(5,6-dimethyl-1H-benzimidazol-2-yl)oxan-2-yl]methyl benzoate is Cc1cc2nc([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[nH]c2cc1C.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(5,6-dimethyl-1H-benzimidazol-2-yl)oxan-2-yl]methyl benzoate?
The InChIKey is JIUGBHMYSUIOIO-JTDOPDNRSA-N. The full InChI is InChI=1S/C43H36N2O9/c1-26-23-32-33(24-27(26)2)45-39(44-32)38-37(54-43(49)31-21-13-6-14-22-31)36(53-42(48)30-19-11-5-12-20-30)35(52-41(47)29-17-9-4-10-18-29)34(51-38)25-50-40(46)28-15-7-3-8-16-28/h3-24,34-38H,25H2,1-2H3,(H,44,45)/t34-,35-,36+,37-,38-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(5,6-dimethyl-1H-benzimidazol-2-yl)oxan-2-yl]methyl benzoate?
[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(5,6-dimethyl-1H-benzimidazol-2-yl)oxan-2-yl]methyl benzoate has a molecular weight of 724.77 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(5,6-dimethyl-1H-benzimidazol-2-yl)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 102222402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).