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

C33H34O5S — CID 14260530

IUPAC[3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
SMILESOCC1OC(Sc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
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
InChIKeyLCXKCJJIRDBXPD-UHFFFAOYSA-N
MW542.70 g/mol
LogP6.25
Rot. Bonds12

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

[3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol (PubChem CID 14260530) has the molecular formula C33H34O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is [3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol.

Molecular Properties

Compound Name[3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
PubChem CID14260530
Molecular FormulaC33H34O5S
Molecular Weight542.70 g/mol
Exact Mass542.21
IUPAC Name[3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
SMILESOCC1OC(Sc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
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
InChIKeyLCXKCJJIRDBXPD-UHFFFAOYSA-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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Related Compounds

(2R,3S,4S,5R)-1,2,5,6-tetrakis(benzyloxy)hexane-3,4-diol
CID 3011252
2,3,4,6-Tetra-O-benzylhexopyranose
CID 563647
beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
2,3,4,6-Tetrakis-O-(phenylmethyl)-alpha-D-glucopyranose
CID 11731256
(2S,3R,4R,5S)-1,2,5,6-tetrabenzyloxyhexane-3,4-diol
CID 3011288
(2R,3R,4S,5S)-1,2,5,6-tetrabenzyloxyhexane-3,4-diol
CID 3011289
(2R,3R,4S,5R)-1,2,5,6-tetrabenzyloxyhexane-3,4-diol
CID 3011291
(2R,3S,5S)-1,2,5,6-tetrabenzyloxyhexan-3-ol
CID 3011294
2,3,4,6-Tetrakis-O-(phenylmethyl)-D-galactopyranose
CID 2734154
2,3,4,6-Tetra-O-benzyl-D-glucopyranose
CID 6409834
2,3,4,6-Tetrakis-O-(phenylmethyl)-D-glucopyranose
CID 10940502
(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610

Frequently Asked Questions

What is the IUPAC name of [3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol?
The IUPAC name of [3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol (CID 14260530) is [3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol.
What is the SMILES notation for [3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol?
The canonical SMILES for [3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol is OCC1OC(Sc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol?
The InChIKey is LCXKCJJIRDBXPD-UHFFFAOYSA-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.
What are the key properties of [3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol?
[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 [3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol is sourced from PubChem (CID 14260530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).