[(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] pyridine-2-carboxylate

C39H37NO6S — CID 132552586

IUPAC[(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] pyridine-2-carboxylate
SMILESO=C(O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](Sc2ccccc2)O[C@@H]1COCc1ccccc1)c1ccccn1
InChIInChI=1S/C39H37NO6S/c41-38(33-23-13-14-24-40-33)46-35-34(28-42-25-29-15-5-1-6-16-29)45-39(47-32-21-11-4-12-22-32)37(44-27-31-19-9-3-10-20-31)36(35)43-26-30-17-7-2-8-18-30/h1-24,34-37,39H,25-28H2/t34-,35-,36+,37-,39+/m1/s1
InChIKeyYTJLCJXZRBILOD-FVGDZVOTSA-N
MW647.79 g/mol
LogP7.51
Rot. Bonds14

About [(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] pyridine-2-carboxylate

[(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] pyridine-2-carboxylate (PubChem CID 132552586) has the molecular formula C39H37NO6S and a molecular weight of 647.79 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] pyridine-2-carboxylate
PubChem CID132552586
Molecular FormulaC39H37NO6S
Molecular Weight647.79 g/mol
Exact Mass647.23
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] pyridine-2-carboxylate
SMILESO=C(O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](Sc2ccccc2)O[C@@H]1COCc1ccccc1)c1ccccn1
InChIInChI=1S/C39H37NO6S/c41-38(33-23-13-14-24-40-33)46-35-34(28-42-25-29-15-5-1-6-16-29)45-39(47-32-21-11-4-12-22-32)37(44-27-31-19-9-3-10-20-31)36(35)43-26-30-17-7-2-8-18-30/h1-24,34-37,39H,25-28H2/t34-,35-,36+,37-,39+/m1/s1
InChIKeyYTJLCJXZRBILOD-FVGDZVOTSA-N
XLogP7.51
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.79
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952
4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate
CID 101078949
2-[[(2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]ethanol
CID 11512651
[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070
[(2S,4S,5R)-2-[[(3R,4S,6R)-4-[(2R,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 91181006
(3S,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 163831014

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] pyridine-2-carboxylate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] pyridine-2-carboxylate (CID 132552586) is [(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] pyridine-2-carboxylate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] pyridine-2-carboxylate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] pyridine-2-carboxylate is O=C(O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](Sc2ccccc2)O[C@@H]1COCc1ccccc1)c1ccccn1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] pyridine-2-carboxylate?
The InChIKey is YTJLCJXZRBILOD-FVGDZVOTSA-N. The full InChI is InChI=1S/C39H37NO6S/c41-38(33-23-13-14-24-40-33)46-35-34(28-42-25-29-15-5-1-6-16-29)45-39(47-32-21-11-4-12-22-32)37(44-27-31-19-9-3-10-20-31)36(35)43-26-30-17-7-2-8-18-30/h1-24,34-37,39H,25-28H2/t34-,35-,36+,37-,39+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] pyridine-2-carboxylate?
[(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] pyridine-2-carboxylate has a molecular weight of 647.79 g/mol, XLogP of 7.51, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] pyridine-2-carboxylate is sourced from PubChem (CID 132552586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).