[(2R)-2-benzoyloxy-2-[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]ethyl] benzoate

C35H27NO9 — CID 11342458

IUPAC[(2R)-2-benzoyloxy-2-[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]ethyl] benzoate
SMILESN#C[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/C35H27NO9/c36-21-27-29(44-34(39)25-17-9-3-10-18-25)31(45-35(40)26-19-11-4-12-20-26)30(42-27)28(43-33(38)24-15-7-2-8-16-24)22-41-32(37)23-13-5-1-6-14-23/h1-20,27-31H,22H2/t27-,28+,29-,30-,31+/m0/s1
InChIKeyMTNRIXFFOQYXSE-GKFQJYPJSA-N
MW605.60 g/mol
LogP4.81
Rot. Bonds10

About [(2R)-2-benzoyloxy-2-[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]ethyl] benzoate

[(2R)-2-benzoyloxy-2-[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]ethyl] benzoate (PubChem CID 11342458) has the molecular formula C35H27NO9 and a molecular weight of 605.60 g/mol. Its IUPAC name is [(2R)-2-benzoyloxy-2-[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-benzoyloxy-2-[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]ethyl] benzoate
PubChem CID11342458
Molecular FormulaC35H27NO9
Molecular Weight605.60 g/mol
Exact Mass605.17
IUPAC Name[(2R)-2-benzoyloxy-2-[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]ethyl] benzoate
SMILESN#C[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/C35H27NO9/c36-21-27-29(44-34(39)25-17-9-3-10-18-25)31(45-35(40)26-19-11-4-12-20-26)30(42-27)28(43-33(38)24-15-7-2-8-16-24)22-41-32(37)23-13-5-1-6-14-23/h1-20,27-31H,22H2/t27-,28+,29-,30-,31+/m0/s1
InChIKeyMTNRIXFFOQYXSE-GKFQJYPJSA-N
XLogP4.81
TPSA138.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.60
LogP ≤ 54.81
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

[(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-phosphonooxyoxolan-2-yl]ethyl] benzoate
CID 10055296
[(2R,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
CID 124556174
[(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
CID 154776282
[3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate
CID 163141966
[(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate
CID 101236756
[(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-2,3-dihydrofuran-2-yl]ethyl] benzoate
CID 10939443
[(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
[(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 90941981
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 99684130
[(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
CID 11007560
[(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate
CID 70023241
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-2-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-1-[(2S,3S,4R)-3,4-dibenzoyloxy-5-oxooxolan-2-yl]ethoxy]oxolan-2-yl]methyl benzoate
CID 177430748

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzoyloxy-2-[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]ethyl] benzoate?
The IUPAC name of [(2R)-2-benzoyloxy-2-[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]ethyl] benzoate (CID 11342458) is [(2R)-2-benzoyloxy-2-[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]ethyl] benzoate.
What is the SMILES notation for [(2R)-2-benzoyloxy-2-[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]ethyl] benzoate?
The canonical SMILES for [(2R)-2-benzoyloxy-2-[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]ethyl] benzoate is N#C[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,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]ethyl] benzoate?
The InChIKey is MTNRIXFFOQYXSE-GKFQJYPJSA-N. The full InChI is InChI=1S/C35H27NO9/c36-21-27-29(44-34(39)25-17-9-3-10-18-25)31(45-35(40)26-19-11-4-12-20-26)30(42-27)28(43-33(38)24-15-7-2-8-16-24)22-41-32(37)23-13-5-1-6-14-23/h1-20,27-31H,22H2/t27-,28+,29-,30-,31+/m0/s1.
What are the key properties of [(2R)-2-benzoyloxy-2-[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]ethyl] benzoate?
[(2R)-2-benzoyloxy-2-[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]ethyl] benzoate has a molecular weight of 605.60 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzoyloxy-2-[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]ethyl] benzoate is sourced from PubChem (CID 11342458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).