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

C35H35NO5S — CID 10555266

IUPAC(2S,3R,4S,5S,6R)-2-isothiocyanato-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESS=C=N[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H35NO5S/c42-26-36-35-34(40-24-30-19-11-4-12-20-30)33(39-23-29-17-9-3-10-18-29)32(38-22-28-15-7-2-8-16-28)31(41-35)25-37-21-27-13-5-1-6-14-27/h1-20,31-35H,21-25H2/t31-,32+,33+,34-,35+/m1/s1
InChIKeyBMGXVGKYTCAXKD-NVCPMKERSA-N
MW581.73 g/mol
LogP6.79
Rot. Bonds14

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

(2S,3R,4S,5S,6R)-2-isothiocyanato-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 10555266) has the molecular formula C35H35NO5S and a molecular weight of 581.73 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-isothiocyanato-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-isothiocyanato-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID10555266
Molecular FormulaC35H35NO5S
Molecular Weight581.73 g/mol
Exact Mass581.22
IUPAC Name(2S,3R,4S,5S,6R)-2-isothiocyanato-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESS=C=N[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H35NO5S/c42-26-36-35-34(40-24-30-19-11-4-12-20-30)33(39-23-29-17-9-3-10-18-29)32(38-22-28-15-7-2-8-16-28)31(41-35)25-37-21-27-13-5-1-6-14-27/h1-20,31-35H,21-25H2/t31-,32+,33+,34-,35+/m1/s1
InChIKeyBMGXVGKYTCAXKD-NVCPMKERSA-N
XLogP6.79
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.73
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-isothiocyanato-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,3R,4S,5S,6R)-2-isothiocyanato-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 10555266) is (2S,3R,4S,5S,6R)-2-isothiocyanato-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-isothiocyanato-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-isothiocyanato-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is S=C=N[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-isothiocyanato-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is BMGXVGKYTCAXKD-NVCPMKERSA-N. The full InChI is InChI=1S/C35H35NO5S/c42-26-36-35-34(40-24-30-19-11-4-12-20-30)33(39-23-29-17-9-3-10-18-29)32(38-22-28-15-7-2-8-16-28)31(41-35)25-37-21-27-13-5-1-6-14-27/h1-20,31-35H,21-25H2/t31-,32+,33+,34-,35+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-isothiocyanato-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,3R,4S,5S,6R)-2-isothiocyanato-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 581.73 g/mol, XLogP of 6.79, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-isothiocyanato-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 10555266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).