O-phenyl (2R,3R,4S,5R,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate

C36H38O7S — CID 10963137

IUPACO-phenyl (2R,3R,4S,5R,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate
SMILESCOCO[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1C(=S)Oc1ccccc1
InChIInChI=1S/C36H38O7S/c1-37-26-41-34-33(40-24-29-18-10-4-11-19-29)32(39-23-28-16-8-3-9-17-28)31(25-38-22-27-14-6-2-7-15-27)43-35(34)36(44)42-30-20-12-5-13-21-30/h2-21,31-35H,22-26H2,1H3/t31-,32-,33+,34-,35-/m1/s1
InChIKeyFEPSZOVXKYDHGV-CKQPALCZSA-N
MW614.76 g/mol
LogP6.54
Rot. Bonds15

About O-phenyl (2R,3R,4S,5R,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate

O-phenyl (2R,3R,4S,5R,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate (PubChem CID 10963137) has the molecular formula C36H38O7S and a molecular weight of 614.76 g/mol. Its IUPAC name is O-phenyl (2R,3R,4S,5R,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate.

Molecular Properties

Compound NameO-phenyl (2R,3R,4S,5R,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate
PubChem CID10963137
Molecular FormulaC36H38O7S
Molecular Weight614.76 g/mol
Exact Mass614.23
IUPAC NameO-phenyl (2R,3R,4S,5R,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate
SMILESCOCO[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1C(=S)Oc1ccccc1
InChIInChI=1S/C36H38O7S/c1-37-26-41-34-33(40-24-29-18-10-4-11-19-29)32(39-23-28-16-8-3-9-17-28)31(25-38-22-27-14-6-2-7-15-27)43-35(34)36(44)42-30-20-12-5-13-21-30/h2-21,31-35H,22-26H2,1H3/t31-,32-,33+,34-,35-/m1/s1
InChIKeyFEPSZOVXKYDHGV-CKQPALCZSA-N
XLogP6.54
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.76
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbothioamide
CID 146019195
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
phenyl-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone
CID 146165841
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
CID 91448130
(2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 57410589
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
1,1-difluoro-2-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propan-2-ol
CID 71513608
(2S,3S,4S,5S,6R)-2-hydroxy-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxaphosphinane
CID 71814425

Frequently Asked Questions

What is the IUPAC name of O-phenyl (2R,3R,4S,5R,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate?
The IUPAC name of O-phenyl (2R,3R,4S,5R,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate (CID 10963137) is O-phenyl (2R,3R,4S,5R,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate.
What is the SMILES notation for O-phenyl (2R,3R,4S,5R,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate?
The canonical SMILES for O-phenyl (2R,3R,4S,5R,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate is COCO[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1C(=S)Oc1ccccc1.
What is the InChIKey of O-phenyl (2R,3R,4S,5R,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate?
The InChIKey is FEPSZOVXKYDHGV-CKQPALCZSA-N. The full InChI is InChI=1S/C36H38O7S/c1-37-26-41-34-33(40-24-29-18-10-4-11-19-29)32(39-23-28-16-8-3-9-17-28)31(25-38-22-27-14-6-2-7-15-27)43-35(34)36(44)42-30-20-12-5-13-21-30/h2-21,31-35H,22-26H2,1H3/t31-,32-,33+,34-,35-/m1/s1.
What are the key properties of O-phenyl (2R,3R,4S,5R,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate?
O-phenyl (2R,3R,4S,5R,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate has a molecular weight of 614.76 g/mol, XLogP of 6.54, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenyl (2R,3R,4S,5R,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate is sourced from PubChem (CID 10963137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).