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

C26H24O7S — CID 15756159

IUPAC[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@@H](CO)O[C@H]1Sc1ccccc1)c1ccccc1
InChIInChI=1S/C26H24O7S/c27-16-20-21(28)22(32-24(29)17-10-4-1-5-11-17)23(33-25(30)18-12-6-2-7-13-18)26(31-20)34-19-14-8-3-9-15-19/h1-15,20-23,26-28H,16H2/t20-,21-,22+,23-,26+/m1/s1
InChIKeySNUBSBUSVXAQMS-OPMJLWCUSA-N
MW480.54 g/mol
LogP3.31
Rot. Bonds7

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

[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate (PubChem CID 15756159) has the molecular formula C26H24O7S and a molecular weight of 480.54 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
PubChem CID15756159
Molecular FormulaC26H24O7S
Molecular Weight480.54 g/mol
Exact Mass480.12
IUPAC Name[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@@H](CO)O[C@H]1Sc1ccccc1)c1ccccc1
InChIInChI=1S/C26H24O7S/c27-16-20-21(28)22(32-24(29)17-10-4-1-5-11-17)23(33-25(30)18-12-6-2-7-13-18)26(31-20)34-19-14-8-3-9-15-19/h1-15,20-23,26-28H,16H2/t20-,21-,22+,23-,26+/m1/s1
InChIKeySNUBSBUSVXAQMS-OPMJLWCUSA-N
XLogP3.31
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate (CID 15756159) is [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate is O=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@@H](CO)O[C@H]1Sc1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate?
The InChIKey is SNUBSBUSVXAQMS-OPMJLWCUSA-N. The full InChI is InChI=1S/C26H24O7S/c27-16-20-21(28)22(32-24(29)17-10-4-1-5-11-17)23(33-25(30)18-12-6-2-7-13-18)26(31-20)34-19-14-8-3-9-15-19/h1-15,20-23,26-28H,16H2/t20-,21-,22+,23-,26+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate?
[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate has a molecular weight of 480.54 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate is sourced from PubChem (CID 15756159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).