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

C33H30O7S — CID 135015620

IUPAC[(3R,6S)-5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
SMILESO=C(OC1C(OC(=O)c2ccccc2)[C@H](Sc2ccccc2)OC(COCc2ccccc2)[C@H]1O)c1ccccc1
InChIInChI=1S/C33H30O7S/c34-28-27(22-37-21-23-13-5-1-6-14-23)38-33(41-26-19-11-4-12-20-26)30(40-32(36)25-17-9-3-10-18-25)29(28)39-31(35)24-15-7-2-8-16-24/h1-20,27-30,33-34H,21-22H2/t27?,28-,29?,30?,33+/m1/s1
InChIKeyXNQFGMMSQVYBNG-XFIHMKFXSA-N
MW570.66 g/mol
LogP5.53
Rot. Bonds10

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

[(3R,6S)-5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate (PubChem CID 135015620) has the molecular formula C33H30O7S and a molecular weight of 570.66 g/mol. Its IUPAC name is [(3R,6S)-5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(3R,6S)-5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
PubChem CID135015620
Molecular FormulaC33H30O7S
Molecular Weight570.66 g/mol
Exact Mass570.17
IUPAC Name[(3R,6S)-5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
SMILESO=C(OC1C(OC(=O)c2ccccc2)[C@H](Sc2ccccc2)OC(COCc2ccccc2)[C@H]1O)c1ccccc1
InChIInChI=1S/C33H30O7S/c34-28-27(22-37-21-23-13-5-1-6-14-23)38-33(41-26-19-11-4-12-20-26)30(40-32(36)25-17-9-3-10-18-25)29(28)39-31(35)24-15-7-2-8-16-24/h1-20,27-30,33-34H,21-22H2/t27?,28-,29?,30?,33+/m1/s1
InChIKeyXNQFGMMSQVYBNG-XFIHMKFXSA-N
XLogP5.53
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate?
The IUPAC name of [(3R,6S)-5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate (CID 135015620) is [(3R,6S)-5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate.
What is the SMILES notation for [(3R,6S)-5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate?
The canonical SMILES for [(3R,6S)-5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate is O=C(OC1C(OC(=O)c2ccccc2)[C@H](Sc2ccccc2)OC(COCc2ccccc2)[C@H]1O)c1ccccc1.
What is the InChIKey of [(3R,6S)-5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate?
The InChIKey is XNQFGMMSQVYBNG-XFIHMKFXSA-N. The full InChI is InChI=1S/C33H30O7S/c34-28-27(22-37-21-23-13-5-1-6-14-23)38-33(41-26-19-11-4-12-20-26)30(40-32(36)25-17-9-3-10-18-25)29(28)39-31(35)24-15-7-2-8-16-24/h1-20,27-30,33-34H,21-22H2/t27?,28-,29?,30?,33+/m1/s1.
What are the key properties of [(3R,6S)-5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate?
[(3R,6S)-5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate has a molecular weight of 570.66 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate is sourced from PubChem (CID 135015620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).