[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate

C33H32O6S — CID 11249893

IUPAC[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)[C@@H](COCc2ccccc2)O[C@H]1Sc1ccccc1)c1ccccc1
InChIInChI=1S/C33H32O6S/c34-29-28(23-36-21-24-13-5-1-6-14-24)38-33(40-27-19-11-4-12-20-27)31(39-32(35)26-17-9-3-10-18-26)30(29)37-22-25-15-7-2-8-16-25/h1-20,28-31,33-34H,21-23H2/t28-,29-,30+,31-,33+/m1/s1
InChIKeyJNWVUEBFTKCWAW-PAGFLGSUSA-N
MW556.68 g/mol
LogP5.89
Rot. Bonds11

About [(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate

[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate (PubChem CID 11249893) has the molecular formula C33H32O6S and a molecular weight of 556.68 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
PubChem CID11249893
Molecular FormulaC33H32O6S
Molecular Weight556.68 g/mol
Exact Mass556.19
IUPAC Name[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)[C@@H](COCc2ccccc2)O[C@H]1Sc1ccccc1)c1ccccc1
InChIInChI=1S/C33H32O6S/c34-29-28(23-36-21-24-13-5-1-6-14-24)38-33(40-27-19-11-4-12-20-27)31(39-32(35)26-17-9-3-10-18-26)30(29)37-22-25-15-7-2-8-16-25/h1-20,28-31,33-34H,21-23H2/t28-,29-,30+,31-,33+/m1/s1
InChIKeyJNWVUEBFTKCWAW-PAGFLGSUSA-N
XLogP5.89
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate with MolForge

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Related Compounds

(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
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
[(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 154474342
[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 15864154
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 102191021
methyl (3S,4S,6S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
CID 90872634
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 10721223
[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
CID 15756159
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
[(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
methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
CID 71484314

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate (CID 11249893) is [(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate is O=C(O[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)[C@@H](COCc2ccccc2)O[C@H]1Sc1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate?
The InChIKey is JNWVUEBFTKCWAW-PAGFLGSUSA-N. The full InChI is InChI=1S/C33H32O6S/c34-29-28(23-36-21-24-13-5-1-6-14-24)38-33(40-27-19-11-4-12-20-27)31(39-32(35)26-17-9-3-10-18-26)30(29)37-22-25-15-7-2-8-16-25/h1-20,28-31,33-34H,21-23H2/t28-,29-,30+,31-,33+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate?
[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate has a molecular weight of 556.68 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 11249893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).