4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate

C64H64O14S — CID 101078949

IUPAC4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate
SMILESO=C(CCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]1COCc1ccccc1)O[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[C@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C64H64O14S/c65-54(36-37-55(66)77-58-56(67)52(43-69-38-45-22-8-1-9-23-45)74-63(73-42-49-30-16-5-17-31-49)60(58)78-62(68)50-32-18-6-19-33-50)76-57-53(44-70-39-46-24-10-2-11-25-46)75-64(79-51-34-20-7-21-35-51)61(72-41-48-28-14-4-15-29-48)59(57)71-40-47-26-12-3-13-27-47/h1-35,52-53,56-61,63-64,67H,36-44H2/t52-,53-,56-,57-,58+,59+,60-,61+,63+,64-/m1/s1
InChIKeyFTYAMXHVVKCZJU-HZLXMNEOSA-N
MW1089.27 g/mol
LogP10.24
Rot. Bonds26

About 4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate

4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate (PubChem CID 101078949) has the molecular formula C64H64O14S and a molecular weight of 1089.27 g/mol. Its IUPAC name is 4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate.

Molecular Properties

Compound Name4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate
PubChem CID101078949
Molecular FormulaC64H64O14S
Molecular Weight1089.27 g/mol
Exact Mass1088.40
IUPAC Name4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate
SMILESO=C(CCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]1COCc1ccccc1)O[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[C@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C64H64O14S/c65-54(36-37-55(66)77-58-56(67)52(43-69-38-45-22-8-1-9-23-45)74-63(73-42-49-30-16-5-17-31-49)60(58)78-62(68)50-32-18-6-19-33-50)76-57-53(44-70-39-46-24-10-2-11-25-46)75-64(79-51-34-20-7-21-35-51)61(72-41-48-28-14-4-15-29-48)59(57)71-40-47-26-12-3-13-27-47/h1-35,52-53,56-61,63-64,67H,36-44H2/t52-,53-,56-,57-,58+,59+,60-,61+,63+,64-/m1/s1
InChIKeyFTYAMXHVVKCZJU-HZLXMNEOSA-N
XLogP10.24
TPSA163.74 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.27
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate with MolForge

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Related Compounds

[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 71713099
[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 22983049
1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate
CID 102237761
[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070
[(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] pyridine-2-carboxylate
CID 132552586
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 102191021
[(2S,4S,5R)-2-[[(3R,4S,6R)-4-[(2R,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 91181006
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 102507443
[(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 154474342
(2S,3R,4S,5S,6R)-2-phenylsulfanyl-6-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 132967079

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate?
The IUPAC name of 4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate (CID 101078949) is 4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate.
What is the SMILES notation for 4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate?
The canonical SMILES for 4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate is O=C(CCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]1COCc1ccccc1)O[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[C@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of 4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate?
The InChIKey is FTYAMXHVVKCZJU-HZLXMNEOSA-N. The full InChI is InChI=1S/C64H64O14S/c65-54(36-37-55(66)77-58-56(67)52(43-69-38-45-22-8-1-9-23-45)74-63(73-42-49-30-16-5-17-31-49)60(58)78-62(68)50-32-18-6-19-33-50)76-57-53(44-70-39-46-24-10-2-11-25-46)75-64(79-51-34-20-7-21-35-51)61(72-41-48-28-14-4-15-29-48)59(57)71-40-47-26-12-3-13-27-47/h1-35,52-53,56-61,63-64,67H,36-44H2/t52-,53-,56-,57-,58+,59+,60-,61+,63+,64-/m1/s1.
What are the key properties of 4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate?
4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate has a molecular weight of 1089.27 g/mol, XLogP of 10.24, 26 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate is sourced from PubChem (CID 101078949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).