(3S,4S,5R,6R)-2-methylsulfanyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C35H38O6S — CID 91873062

IUPAC(3S,4S,5R,6R)-2-methylsulfanyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCSOC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H38O6S/c1-42-41-35-34(39-25-30-20-12-5-13-21-30)33(38-24-29-18-10-4-11-19-29)32(37-23-28-16-8-3-9-17-28)31(40-35)26-36-22-27-14-6-2-7-15-27/h2-21,31-35H,22-26H2,1H3/t31-,32-,33+,34+,35?/m1/s1
InChIKeyBGOWYHWVBGTGFG-DLCPRKGNSA-N
MW586.75 g/mol
LogP6.98
Rot. Bonds15

About (3S,4S,5R,6R)-2-methylsulfanyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(3S,4S,5R,6R)-2-methylsulfanyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 91873062) has the molecular formula C35H38O6S and a molecular weight of 586.75 g/mol. Its IUPAC name is (3S,4S,5R,6R)-2-methylsulfanyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(3S,4S,5R,6R)-2-methylsulfanyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID91873062
Molecular FormulaC35H38O6S
Molecular Weight586.75 g/mol
Exact Mass586.24
IUPAC Name(3S,4S,5R,6R)-2-methylsulfanyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCSOC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H38O6S/c1-42-41-35-34(39-25-30-20-12-5-13-21-30)33(38-24-29-18-10-4-11-19-29)32(37-23-28-16-8-3-9-17-28)31(40-35)26-36-22-27-14-6-2-7-15-27/h2-21,31-35H,22-26H2,1H3/t31-,32-,33+,34+,35?/m1/s1
InChIKeyBGOWYHWVBGTGFG-DLCPRKGNSA-N
XLogP6.98
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.75
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4S,5R,6R)-2-methylsulfanyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(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
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508
(2R,3R,4S,5S,6R)-5-methoxy-2,3,4-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 165343769
2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 3665979
(2R,3S,5R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 158301816
(3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propan-2-yloxyoxane
CID 146165602

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R)-2-methylsulfanyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (3S,4S,5R,6R)-2-methylsulfanyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 91873062) is (3S,4S,5R,6R)-2-methylsulfanyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (3S,4S,5R,6R)-2-methylsulfanyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (3S,4S,5R,6R)-2-methylsulfanyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CSOC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3S,4S,5R,6R)-2-methylsulfanyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is BGOWYHWVBGTGFG-DLCPRKGNSA-N. The full InChI is InChI=1S/C35H38O6S/c1-42-41-35-34(39-25-30-20-12-5-13-21-30)33(38-24-29-18-10-4-11-19-29)32(37-23-28-16-8-3-9-17-28)31(40-35)26-36-22-27-14-6-2-7-15-27/h2-21,31-35H,22-26H2,1H3/t31-,32-,33+,34+,35?/m1/s1.
What are the key properties of (3S,4S,5R,6R)-2-methylsulfanyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(3S,4S,5R,6R)-2-methylsulfanyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 586.75 g/mol, XLogP of 6.98, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R)-2-methylsulfanyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 91873062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).