(2R,3R,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C36H40O5S — CID 15161776

IUPAC(2R,3R,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Sc1ccc(C)c(C)c1
InChIInChI=1S/C36H40O5S/c1-26-19-20-31(21-27(26)2)42-35-34(40-24-30-17-11-6-12-18-30)33(39-23-29-15-9-5-10-16-29)32(41-36(35)37-3)25-38-22-28-13-7-4-8-14-28/h4-21,32-36H,22-25H2,1-3H3/t32-,33-,34+,35-,36-/m1/s1
InChIKeyRXKKRBMUWMXOTL-SQGINLDNSA-N
MW584.78 g/mol
LogP7.52
Rot. Bonds13

About (2R,3R,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2R,3R,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 15161776) has the molecular formula C36H40O5S and a molecular weight of 584.78 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID15161776
Molecular FormulaC36H40O5S
Molecular Weight584.78 g/mol
Exact Mass584.26
IUPAC Name(2R,3R,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Sc1ccc(C)c(C)c1
InChIInChI=1S/C36H40O5S/c1-26-19-20-31(21-27(26)2)42-35-34(40-24-30-17-11-6-12-18-30)33(39-23-29-15-9-5-10-16-29)32(41-36(35)37-3)25-38-22-28-13-7-4-8-14-28/h4-21,32-36H,22-25H2,1-3H3/t32-,33-,34+,35-,36-/m1/s1
InChIKeyRXKKRBMUWMXOTL-SQGINLDNSA-N
XLogP7.52
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.78
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 15161777
(2S,3R,4R,5R)-2,3-dimethoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 59796294
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116
5-[(2S,4R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanyl-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 126611958
3-[(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]sulfanylpentane-2,4-dione
CID 10817032
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3R,4R,5R)-3-fluoro-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 126693162
(2S,3R,4R,5S)-3-fluoro-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 118336610
(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933
(2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
CID 134832463

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2R,3R,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 15161776) is (2R,3R,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2R,3R,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2R,3R,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Sc1ccc(C)c(C)c1.
What is the InChIKey of (2R,3R,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is RXKKRBMUWMXOTL-SQGINLDNSA-N. The full InChI is InChI=1S/C36H40O5S/c1-26-19-20-31(21-27(26)2)42-35-34(40-24-30-17-11-6-12-18-30)33(39-23-29-15-9-5-10-16-29)32(41-36(35)37-3)25-38-22-28-13-7-4-8-14-28/h4-21,32-36H,22-25H2,1-3H3/t32-,33-,34+,35-,36-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2R,3R,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 584.78 g/mol, XLogP of 7.52, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 15161776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).