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

C34H36O5S — CID 102062083

IUPAC[(2R,3S,4S,5R,6S)-6-benzylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
SMILESOC[C@H]1O[C@@H](SCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H36O5S/c35-21-30-31(36-22-26-13-5-1-6-14-26)32(37-23-27-15-7-2-8-16-27)33(38-24-28-17-9-3-10-18-28)34(39-30)40-25-29-19-11-4-12-20-29/h1-20,30-35H,21-25H2/t30-,31+,32+,33-,34+/m1/s1
InChIKeyNVSMSTKPAIUVNE-YODGASFJSA-N
MW556.72 g/mol
LogP6.39
Rot. Bonds13

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

[(2R,3S,4S,5R,6S)-6-benzylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (PubChem CID 102062083) has the molecular formula C34H36O5S and a molecular weight of 556.72 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-benzylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-benzylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
PubChem CID102062083
Molecular FormulaC34H36O5S
Molecular Weight556.72 g/mol
Exact Mass556.23
IUPAC Name[(2R,3S,4S,5R,6S)-6-benzylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
SMILESOC[C@H]1O[C@@H](SCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H36O5S/c35-21-30-31(36-22-26-13-5-1-6-14-26)32(37-23-27-15-7-2-8-16-27)33(38-24-28-17-9-3-10-18-28)34(39-30)40-25-29-19-11-4-12-20-29/h1-20,30-35H,21-25H2/t30-,31+,32+,33-,34+/m1/s1
InChIKeyNVSMSTKPAIUVNE-YODGASFJSA-N
XLogP6.39
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.72
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,3S,4S,5R,6S)-6-benzylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol with MolForge

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Related Compounds

[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 11318721
[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 170405483
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 10725041
[(2R,3S,4S,5R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11576051
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925
[5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 76600599
[(2R,3R,4S,5R)-5-(bromomethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 13009797
3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol
CID 11146511
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
[(2R,3R,4S,5R,6S)-6-phenoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 101199897
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11050171

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-benzylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-benzylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (CID 102062083) is [(2R,3S,4S,5R,6S)-6-benzylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-benzylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-benzylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is OC[C@H]1O[C@@H](SCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-benzylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The InChIKey is NVSMSTKPAIUVNE-YODGASFJSA-N. The full InChI is InChI=1S/C34H36O5S/c35-21-30-31(36-22-26-13-5-1-6-14-26)32(37-23-27-15-7-2-8-16-27)33(38-24-28-17-9-3-10-18-28)34(39-30)40-25-29-19-11-4-12-20-29/h1-20,30-35H,21-25H2/t30-,31+,32+,33-,34+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-benzylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
[(2R,3S,4S,5R,6S)-6-benzylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol has a molecular weight of 556.72 g/mol, XLogP of 6.39, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-benzylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is sourced from PubChem (CID 102062083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).