2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane

C39H44O6S — CID 59141073

IUPAC2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane
SMILESc1ccc(COC[C@H]2SC(OC3CCCCO3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C39H44O6S/c1-5-15-30(16-6-1)25-40-29-34-36(42-26-31-17-7-2-8-18-31)37(43-27-32-19-9-3-10-20-32)38(44-28-33-21-11-4-12-22-33)39(46-34)45-35-23-13-14-24-41-35/h1-12,15-22,34-39H,13-14,23-29H2/t34-,35?,36-,37+,38-,39?/m1/s1
InChIKeyZUINOYLWAULXBP-UBQULMPMSA-N
MW640.84 g/mol
LogP7.94
Rot. Bonds15

About 2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane

2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane (PubChem CID 59141073) has the molecular formula C39H44O6S and a molecular weight of 640.84 g/mol. Its IUPAC name is 2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane
PubChem CID59141073
Molecular FormulaC39H44O6S
Molecular Weight640.84 g/mol
Exact Mass640.29
IUPAC Name2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane
SMILESc1ccc(COC[C@H]2SC(OC3CCCCO3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C39H44O6S/c1-5-15-30(16-6-1)25-40-29-34-36(42-26-31-17-7-2-8-18-31)37(43-27-32-19-9-3-10-20-32)38(44-28-33-21-11-4-12-22-33)39(46-34)45-35-23-13-14-24-41-35/h1-12,15-22,34-39H,13-14,23-29H2/t34-,35?,36-,37+,38-,39?/m1/s1
InChIKeyZUINOYLWAULXBP-UBQULMPMSA-N
XLogP7.94
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.84
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane?
The IUPAC name of 2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane (CID 59141073) is 2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane.
What is the SMILES notation for 2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane?
The canonical SMILES for 2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane is c1ccc(COC[C@H]2SC(OC3CCCCO3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of 2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane?
The InChIKey is ZUINOYLWAULXBP-UBQULMPMSA-N. The full InChI is InChI=1S/C39H44O6S/c1-5-15-30(16-6-1)25-40-29-34-36(42-26-31-17-7-2-8-18-31)37(43-27-32-19-9-3-10-20-32)38(44-28-33-21-11-4-12-22-33)39(46-34)45-35-23-13-14-24-41-35/h1-12,15-22,34-39H,13-14,23-29H2/t34-,35?,36-,37+,38-,39?/m1/s1.
What are the key properties of 2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane?
2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane has a molecular weight of 640.84 g/mol, XLogP of 7.94, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane is sourced from PubChem (CID 59141073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).