[(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

C86H100O18Si — CID 11974198

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-[[(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
SMILESC=CCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C86H100O18Si/c1-8-49-90-85-80(103-82(88)68-45-29-15-30-46-68)78(95-54-66-41-25-13-26-42-66)76(93-52-64-37-21-11-22-38-64)71(101-85)57-98-86-81(104-83(89)69-47-31-16-32-48-69)79(96-55-67-43-27-14-28-44-67)75(92-51-63-35-19-10-20-36-63)70(102-86)56-97-84-73(87)77(94-53-65-39-23-12-24-40-65)74(91-50-62-33-17-9-18-34-62)72(100-84)58-99-105(59(2)3,60(4)5)61(6)7/h8-48,59-61,70-81,84-87H,1,49-58H2,2-7H3/t70-,71-,72-,73+,74-,75-,76-,77-,78+,79+,80+,81+,84+,85+,86+/m1/s1
InChIKeyGTWYGRPLVUOZLO-WNLGUUPRSA-N
MW1449.81 g/mol
LogP14.91
Rot. Bonds37

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-[[(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

[(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 (PubChem CID 11974198) has the molecular formula C86H100O18Si and a molecular weight of 1449.81 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-[[(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.

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-[[(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
PubChem CID11974198
Molecular FormulaC86H100O18Si
Molecular Weight1449.81 g/mol
Exact Mass1448.67
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-[[(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
SMILESC=CCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C86H100O18Si/c1-8-49-90-85-80(103-82(88)68-45-29-15-30-46-68)78(95-54-66-41-25-13-26-42-66)76(93-52-64-37-21-11-22-38-64)71(101-85)57-98-86-81(104-83(89)69-47-31-16-32-48-69)79(96-55-67-43-27-14-28-44-67)75(92-51-63-35-19-10-20-36-63)70(102-86)56-97-84-73(87)77(94-53-65-39-23-12-24-40-65)74(91-50-62-33-17-9-18-34-62)72(100-84)58-99-105(59(2)3,60(4)5)61(6)7/h8-48,59-61,70-81,84-87H,1,49-58H2,2-7H3/t70-,71-,72-,73+,74-,75-,76-,77-,78+,79+,80+,81+,84+,85+,86+/m1/s1
InChIKeyGTWYGRPLVUOZLO-WNLGUUPRSA-N
XLogP14.91
TPSA192.82 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds37
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001449.81
LogP ≤ 514.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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-[[(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 with MolForge

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Related Compounds

[(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
[(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate
CID 11082658
[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate
CID 11280965
[2-[(4-benzoyloxy-5-pent-4-enoxy-3-phenylmethoxyoxolan-2-yl)methoxy]-5-ethyl-4-phenylmethoxyoxolan-3-yl] benzoate
CID 59345765
(5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-ol
CID 134865887
[(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
[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11465558
(2S,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11263097
[(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101103261
[(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
(2S,3R,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11513699

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-[[(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?
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-[[(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) 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-[[(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.
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-[[(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?
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-[[(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 is C=CCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3O)[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-[[(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?
The InChIKey is GTWYGRPLVUOZLO-WNLGUUPRSA-N. The full InChI is InChI=1S/C86H100O18Si/c1-8-49-90-85-80(103-82(88)68-45-29-15-30-46-68)78(95-54-66-41-25-13-26-42-66)76(93-52-64-37-21-11-22-38-64)71(101-85)57-98-86-81(104-83(89)69-47-31-16-32-48-69)79(96-55-67-43-27-14-28-44-67)75(92-51-63-35-19-10-20-36-63)70(102-86)56-97-84-73(87)77(94-53-65-39-23-12-24-40-65)74(91-50-62-33-17-9-18-34-62)72(100-84)58-99-105(59(2)3,60(4)5)61(6)7/h8-48,59-61,70-81,84-87H,1,49-58H2,2-7H3/t70-,71-,72-,73+,74-,75-,76-,77-,78+,79+,80+,81+,84+,85+,86+/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-[[(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?
[(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 has a molecular weight of 1449.81 g/mol, XLogP of 14.91, 37 rotatable bonds, 1 hydrogen bond donors, and 18 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-[[(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 is sourced from PubChem (CID 11974198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).