[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate

C57H58O13 — CID 11977109

IUPAC[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
SMILESC=CCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C57H58O13/c1-2-33-61-56-52(69-54(59)44-29-17-7-18-30-44)51(65-38-43-27-15-6-16-28-43)49(63-36-41-23-11-4-12-24-41)47(68-56)39-66-57-53(70-55(60)45-31-19-8-20-32-45)50(64-37-42-25-13-5-14-26-42)48(46(34-58)67-57)62-35-40-21-9-3-10-22-40/h2-32,46-53,56-58H,1,33-39H2/t46-,47-,48-,49-,50+,51+,52+,53+,56+,57+/m1/s1
InChIKeyCPLHGACHXOMTIG-ZHOGXZOLSA-N
MW951.08 g/mol
LogP8.44
Rot. Bonds23

About [(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate

[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate (PubChem CID 11977109) has the molecular formula C57H58O13 and a molecular weight of 951.08 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
PubChem CID11977109
Molecular FormulaC57H58O13
Molecular Weight951.08 g/mol
Exact Mass950.39
IUPAC Name[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
SMILESC=CCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C57H58O13/c1-2-33-61-56-52(69-54(59)44-29-17-7-18-30-44)51(65-38-43-27-15-6-16-28-43)49(63-36-41-23-11-4-12-24-41)47(68-56)39-66-57-53(70-55(60)45-31-19-8-20-32-45)50(64-37-42-25-13-5-14-26-42)48(46(34-58)67-57)62-35-40-21-9-3-10-22-40/h2-32,46-53,56-58H,1,33-39H2/t46-,47-,48-,49-,50+,51+,52+,53+,56+,57+/m1/s1
InChIKeyCPLHGACHXOMTIG-ZHOGXZOLSA-N
XLogP8.44
TPSA146.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.08
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate with MolForge

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Related Compounds

[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 11974198
[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-[(2S,3S,4S,5R,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 86613970
[2-[(4-benzoyloxy-5-pent-4-enoxy-3-phenylmethoxyoxolan-2-yl)methoxy]-5-ethyl-4-phenylmethoxyoxolan-3-yl] benzoate
CID 59345765
[(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 101247694
[4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate
CID 5063703
[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 135033257
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101204775
[2-[[4-benzoyloxy-5-[(4-benzoyloxy-3-butoxy-5-pent-4-enoxyoxolan-2-yl)methoxy]-3-butoxyoxolan-2-yl]methoxy]-4-butoxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
CID 89059364
[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate
CID 132515137
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 71732637
[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-methoxy-6-[(2R,3R,4S,5S,6S)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 102327471

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate (CID 11977109) is [(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate is C=CCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The InChIKey is CPLHGACHXOMTIG-ZHOGXZOLSA-N. The full InChI is InChI=1S/C57H58O13/c1-2-33-61-56-52(69-54(59)44-29-17-7-18-30-44)51(65-38-43-27-15-6-16-28-43)49(63-36-41-23-11-4-12-24-41)47(68-56)39-66-57-53(70-55(60)45-31-19-8-20-32-45)50(64-37-42-25-13-5-14-26-42)48(46(34-58)67-57)62-35-40-21-9-3-10-22-40/h2-32,46-53,56-58H,1,33-39H2/t46-,47-,48-,49-,50+,51+,52+,53+,56+,57+/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate has a molecular weight of 951.08 g/mol, XLogP of 8.44, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate is sourced from PubChem (CID 11977109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).