[(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(5S)-5-methoxy-2-sulfanylideneimidazolidin-1-yl]oxolan-2-yl]ethyl] benzoate

C38H34N2O10S — CID 101118074

IUPAC[(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(5S)-5-methoxy-2-sulfanylideneimidazolidin-1-yl]oxolan-2-yl]ethyl] benzoate
SMILESCO[C@H]1CNC(=S)N1[C@@H]1O[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H34N2O10S/c1-45-29-22-39-38(51)40(29)33-32(50-37(44)27-20-12-5-13-21-27)31(49-36(43)26-18-10-4-11-19-26)30(48-33)28(47-35(42)25-16-8-3-9-17-25)23-46-34(41)24-14-6-2-7-15-24/h2-21,28-33H,22-23H2,1H3,(H,39,51)/t28-,29+,30+,31+,32-,33-/m1/s1
InChIKeyBCNWVHQVHIMDSV-WPQDSKLISA-N
MW710.76 g/mol
LogP4.41
Rot. Bonds12

About [(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(5S)-5-methoxy-2-sulfanylideneimidazolidin-1-yl]oxolan-2-yl]ethyl] benzoate

[(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(5S)-5-methoxy-2-sulfanylideneimidazolidin-1-yl]oxolan-2-yl]ethyl] benzoate (PubChem CID 101118074) has the molecular formula C38H34N2O10S and a molecular weight of 710.76 g/mol. Its IUPAC name is [(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(5S)-5-methoxy-2-sulfanylideneimidazolidin-1-yl]oxolan-2-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(5S)-5-methoxy-2-sulfanylideneimidazolidin-1-yl]oxolan-2-yl]ethyl] benzoate
PubChem CID101118074
Molecular FormulaC38H34N2O10S
Molecular Weight710.76 g/mol
Exact Mass710.19
IUPAC Name[(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(5S)-5-methoxy-2-sulfanylideneimidazolidin-1-yl]oxolan-2-yl]ethyl] benzoate
SMILESCO[C@H]1CNC(=S)N1[C@@H]1O[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H34N2O10S/c1-45-29-22-39-38(51)40(29)33-32(50-37(44)27-20-12-5-13-21-27)31(49-36(43)26-18-10-4-11-19-26)30(48-33)28(47-35(42)25-16-8-3-9-17-25)23-46-34(41)24-14-6-2-7-15-24/h2-21,28-33H,22-23H2,1H3,(H,39,51)/t28-,29+,30+,31+,32-,33-/m1/s1
InChIKeyBCNWVHQVHIMDSV-WPQDSKLISA-N
XLogP4.41
TPSA138.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.76
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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[(2R)-2-[(2S,3S,4R,5R)-5-[(1R)-1-[(2S,3S,4R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethoxy]-3,4-dibenzoyloxyoxolan-2-yl]-2-benzoyloxyethyl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(5S)-5-methoxy-2-sulfanylideneimidazolidin-1-yl]oxolan-2-yl]ethyl] benzoate?
The IUPAC name of [(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(5S)-5-methoxy-2-sulfanylideneimidazolidin-1-yl]oxolan-2-yl]ethyl] benzoate (CID 101118074) is [(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(5S)-5-methoxy-2-sulfanylideneimidazolidin-1-yl]oxolan-2-yl]ethyl] benzoate.
What is the SMILES notation for [(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(5S)-5-methoxy-2-sulfanylideneimidazolidin-1-yl]oxolan-2-yl]ethyl] benzoate?
The canonical SMILES for [(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(5S)-5-methoxy-2-sulfanylideneimidazolidin-1-yl]oxolan-2-yl]ethyl] benzoate is CO[C@H]1CNC(=S)N1[C@@H]1O[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(5S)-5-methoxy-2-sulfanylideneimidazolidin-1-yl]oxolan-2-yl]ethyl] benzoate?
The InChIKey is BCNWVHQVHIMDSV-WPQDSKLISA-N. The full InChI is InChI=1S/C38H34N2O10S/c1-45-29-22-39-38(51)40(29)33-32(50-37(44)27-20-12-5-13-21-27)31(49-36(43)26-18-10-4-11-19-26)30(48-33)28(47-35(42)25-16-8-3-9-17-25)23-46-34(41)24-14-6-2-7-15-24/h2-21,28-33H,22-23H2,1H3,(H,39,51)/t28-,29+,30+,31+,32-,33-/m1/s1.
What are the key properties of [(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(5S)-5-methoxy-2-sulfanylideneimidazolidin-1-yl]oxolan-2-yl]ethyl] benzoate?
[(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(5S)-5-methoxy-2-sulfanylideneimidazolidin-1-yl]oxolan-2-yl]ethyl] benzoate has a molecular weight of 710.76 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[(5S)-5-methoxy-2-sulfanylideneimidazolidin-1-yl]oxolan-2-yl]ethyl] benzoate is sourced from PubChem (CID 101118074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).