[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol

C33H34O5S — CID 10929617

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
SMILESOC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H34O5S/c34-21-29-30(35-22-25-13-5-1-6-14-25)31(36-23-26-15-7-2-8-16-26)32(37-24-27-17-9-3-10-18-27)33(38-29)39-28-19-11-4-12-20-28/h1-20,29-34H,21-24H2/t29-,30-,31+,32-,33+/m1/s1
InChIKeyLCXKCJJIRDBXPD-AALIFHQRSA-N
MW542.70 g/mol
LogP6.25
Rot. Bonds12

About [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol

[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol (PubChem CID 10929617) has the molecular formula C33H34O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
PubChem CID10929617
Molecular FormulaC33H34O5S
Molecular Weight542.70 g/mol
Exact Mass542.21
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
SMILESOC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H34O5S/c34-21-29-30(35-22-25-13-5-1-6-14-25)31(36-23-26-15-7-2-8-16-26)32(37-24-27-17-9-3-10-18-27)33(38-29)39-28-19-11-4-12-20-28/h1-20,29-34H,21-24H2/t29-,30-,31+,32-,33+/m1/s1
InChIKeyLCXKCJJIRDBXPD-AALIFHQRSA-N
XLogP6.25
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol (CID 10929617) is [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol is OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol?
The InChIKey is LCXKCJJIRDBXPD-AALIFHQRSA-N. The full InChI is InChI=1S/C33H34O5S/c34-21-29-30(35-22-25-13-5-1-6-14-25)31(36-23-26-15-7-2-8-16-26)32(37-24-27-17-9-3-10-18-27)33(38-29)39-28-19-11-4-12-20-28/h1-20,29-34H,21-24H2/t29-,30-,31+,32-,33+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol?
[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol has a molecular weight of 542.70 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol is sourced from PubChem (CID 10929617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).