(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol

C33H34O5S — CID 154007896

IUPAC(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
SMILESO[C@@H]1C(COCc2ccccc2)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C33H34O5S/c34-30-29(24-35-21-25-13-5-1-6-14-25)38-33(39-28-19-11-4-12-20-28)32(37-23-27-17-9-3-10-18-27)31(30)36-22-26-15-7-2-8-16-26/h1-20,29-34H,21-24H2/t29?,30-,31?,32?,33+/m1/s1
InChIKeyJWEXHALGGJAYED-HADOWVCRSA-N
MW542.70 g/mol
LogP6.25
Rot. Bonds12

About (3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol

(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol (PubChem CID 154007896) has the molecular formula C33H34O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is (3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol.

Molecular Properties

Compound Name(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
PubChem CID154007896
Molecular FormulaC33H34O5S
Molecular Weight542.70 g/mol
Exact Mass542.21
IUPAC Name(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
SMILESO[C@@H]1C(COCc2ccccc2)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C33H34O5S/c34-30-29(24-35-21-25-13-5-1-6-14-25)38-33(39-28-19-11-4-12-20-28)32(37-23-27-17-9-3-10-18-27)31(30)36-22-26-15-7-2-8-16-26/h1-20,29-34H,21-24H2/t29?,30-,31?,32?,33+/m1/s1
InChIKeyJWEXHALGGJAYED-HADOWVCRSA-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

(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 10721223
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
[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893
(3S,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 163831014
(2R,4S,5R)-2-[(2R,4R,5R)-2-[(2R,4R,5R)-2-[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 140511309
(2S,4R,5S)-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 146034547
(2R,4S,5R)-2-[(2R,4R,5S)-2-[(2R,4R,5R)-2-[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 91367785
5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 23115739
(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 10528627
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 15864154

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol?
The IUPAC name of (3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol (CID 154007896) is (3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol.
What is the SMILES notation for (3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol?
The canonical SMILES for (3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol is O[C@@H]1C(COCc2ccccc2)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol?
The InChIKey is JWEXHALGGJAYED-HADOWVCRSA-N. The full InChI is InChI=1S/C33H34O5S/c34-30-29(24-35-21-25-13-5-1-6-14-25)38-33(39-28-19-11-4-12-20-28)32(37-23-27-17-9-3-10-18-27)31(30)36-22-26-15-7-2-8-16-26/h1-20,29-34H,21-24H2/t29?,30-,31?,32?,33+/m1/s1.
What are the key properties of (3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol?
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol 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 (3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol is sourced from PubChem (CID 154007896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).