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

C35H38O6S — CID 11512651

IUPAC2-[[(2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]ethanol
SMILESOCCOC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H38O6S/c36-21-22-37-26-31-32(38-23-27-13-5-1-6-14-27)33(39-24-28-15-7-2-8-16-28)34(40-25-29-17-9-3-10-18-29)35(41-31)42-30-19-11-4-12-20-30/h1-20,31-36H,21-26H2/t31-,32+,33+,34-,35+/m1/s1
InChIKeyURJBRHPYVUIMMS-NVCPMKERSA-N
MW586.75 g/mol
LogP6.27
Rot. Bonds15

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

2-[[(2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]ethanol (PubChem CID 11512651) has the molecular formula C35H38O6S and a molecular weight of 586.75 g/mol. Its IUPAC name is 2-[[(2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]ethanol.

Molecular Properties

Compound Name2-[[(2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]ethanol
PubChem CID11512651
Molecular FormulaC35H38O6S
Molecular Weight586.75 g/mol
Exact Mass586.24
IUPAC Name2-[[(2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]ethanol
SMILESOCCOC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H38O6S/c36-21-22-37-26-31-32(38-23-27-13-5-1-6-14-27)33(39-24-28-15-7-2-8-16-28)34(40-25-29-17-9-3-10-18-29)35(41-31)42-30-19-11-4-12-20-30/h1-20,31-36H,21-26H2/t31-,32+,33+,34-,35+/m1/s1
InChIKeyURJBRHPYVUIMMS-NVCPMKERSA-N
XLogP6.27
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.75
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637
(2S,3S,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 101410206
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846
[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 11318721
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 10721223
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 177424295
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
(2S,3R,4S,5R,6R)-2-(4-methoxyphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101216183
[(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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]ethanol?
The IUPAC name of 2-[[(2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]ethanol (CID 11512651) is 2-[[(2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]ethanol.
What is the SMILES notation for 2-[[(2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]ethanol?
The canonical SMILES for 2-[[(2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]ethanol is OCCOC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 2-[[(2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]ethanol?
The InChIKey is URJBRHPYVUIMMS-NVCPMKERSA-N. The full InChI is InChI=1S/C35H38O6S/c36-21-22-37-26-31-32(38-23-27-13-5-1-6-14-27)33(39-24-28-15-7-2-8-16-28)34(40-25-29-17-9-3-10-18-29)35(41-31)42-30-19-11-4-12-20-30/h1-20,31-36H,21-26H2/t31-,32+,33+,34-,35+/m1/s1.
What are the key properties of 2-[[(2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]ethanol?
2-[[(2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]ethanol has a molecular weight of 586.75 g/mol, XLogP of 6.27, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]ethanol is sourced from PubChem (CID 11512651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).