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

C36H38O5S — CID 101358593

IUPAC(2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESC=CO[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1Sc1ccc(C)cc1
InChIInChI=1S/C36H38O5S/c1-3-38-35-34(40-25-30-17-11-6-12-18-30)33(39-24-29-15-9-5-10-16-29)32(26-37-23-28-13-7-4-8-14-28)41-36(35)42-31-21-19-27(2)20-22-31/h3-22,32-36H,1,23-26H2,2H3/t32-,33-,34+,35+,36-/m1/s1
InChIKeyQBKJLFSPGFADQJ-DQROVBKRSA-N
MW582.76 g/mol
LogP7.73
Rot. Bonds14

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

(2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 101358593) has the molecular formula C36H38O5S and a molecular weight of 582.76 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID101358593
Molecular FormulaC36H38O5S
Molecular Weight582.76 g/mol
Exact Mass582.24
IUPAC Name(2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESC=CO[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1Sc1ccc(C)cc1
InChIInChI=1S/C36H38O5S/c1-3-38-35-34(40-25-30-17-11-6-12-18-30)33(39-24-29-15-9-5-10-16-29)32(26-37-23-28-13-7-4-8-14-28)41-36(35)42-31-21-19-27(2)20-22-31/h3-22,32-36H,1,23-26H2,2H3/t32-,33-,34+,35+,36-/m1/s1
InChIKeyQBKJLFSPGFADQJ-DQROVBKRSA-N
XLogP7.73
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.76
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
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,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate
CID 73293695
(2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 101009719
(2S,3R,4S,5R,6R)-2-(4-methoxyphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101216183
[(2R,3R,4S,5R,6S)-4-hydroxy-6-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11762932
(2S,4S,5S)-2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxane
CID 153310906
(3R,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 91311406
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527
(3S,4S,5R,6R)-2-naphthalen-2-ylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10963493

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 101358593) is (2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is C=CO[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1Sc1ccc(C)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is QBKJLFSPGFADQJ-DQROVBKRSA-N. The full InChI is InChI=1S/C36H38O5S/c1-3-38-35-34(40-25-30-17-11-6-12-18-30)33(39-24-29-15-9-5-10-16-29)32(26-37-23-28-13-7-4-8-14-28)41-36(35)42-31-21-19-27(2)20-22-31/h3-22,32-36H,1,23-26H2,2H3/t32-,33-,34+,35+,36-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 582.76 g/mol, XLogP of 7.73, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 101358593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).