S-[(2S,3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl] ethanethioate

C40H46O6S — CID 10580163

IUPACS-[(2S,3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl] ethanethioate
SMILESCC(=O)S[C@@H]1O[C@H](COCc2cccc(C)c2)[C@@H](OCc2cccc(C)c2)[C@H](OCc2cccc(C)c2)[C@H]1OCc1cccc(C)c1
InChIInChI=1S/C40H46O6S/c1-27-10-6-14-32(18-27)22-42-26-36-37(43-23-33-15-7-11-28(2)19-33)38(44-24-34-16-8-12-29(3)20-34)39(40(46-36)47-31(5)41)45-25-35-17-9-13-30(4)21-35/h6-21,36-40H,22-26H2,1-5H3/t36-,37-,38+,39-,40+/m1/s1
InChIKeyGQPDVZHFPPOPQI-DTQLOPILSA-N
MW654.87 g/mol
LogP8.20
Rot. Bonds14

About S-[(2S,3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl] ethanethioate

S-[(2S,3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl] ethanethioate (PubChem CID 10580163) has the molecular formula C40H46O6S and a molecular weight of 654.87 g/mol. Its IUPAC name is S-[(2S,3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[(2S,3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl] ethanethioate
PubChem CID10580163
Molecular FormulaC40H46O6S
Molecular Weight654.87 g/mol
Exact Mass654.30
IUPAC NameS-[(2S,3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl] ethanethioate
SMILESCC(=O)S[C@@H]1O[C@H](COCc2cccc(C)c2)[C@@H](OCc2cccc(C)c2)[C@H](OCc2cccc(C)c2)[C@H]1OCc1cccc(C)c1
InChIInChI=1S/C40H46O6S/c1-27-10-6-14-32(18-27)22-42-26-36-37(43-23-33-15-7-11-28(2)19-33)38(44-24-34-16-8-12-29(3)20-34)39(40(46-36)47-31(5)41)45-25-35-17-9-13-30(4)21-35/h6-21,36-40H,22-26H2,1-5H3/t36-,37-,38+,39-,40+/m1/s1
InChIKeyGQPDVZHFPPOPQI-DTQLOPILSA-N
XLogP8.20
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.87
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[(2S,3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl] ethanethioate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-6-acetylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 14802769
2-[[(3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl]oxymethyl]benzoic acid
CID 10795037
[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanyloxan-3-yl] acetate
CID 54577279
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11050171
(2S,3R,4R,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 67062933
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
(2S,3S,4R,5R)-2-ethylsulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 11145046
(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylselanylsulfanyloxane
CID 102503657
(2R)-2-(methylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 59978820
N-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 10627095

Frequently Asked Questions

What is the IUPAC name of S-[(2S,3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl] ethanethioate?
The IUPAC name of S-[(2S,3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl] ethanethioate (CID 10580163) is S-[(2S,3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl] ethanethioate.
What is the SMILES notation for S-[(2S,3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl] ethanethioate?
The canonical SMILES for S-[(2S,3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl] ethanethioate is CC(=O)S[C@@H]1O[C@H](COCc2cccc(C)c2)[C@@H](OCc2cccc(C)c2)[C@H](OCc2cccc(C)c2)[C@H]1OCc1cccc(C)c1.
What is the InChIKey of S-[(2S,3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl] ethanethioate?
The InChIKey is GQPDVZHFPPOPQI-DTQLOPILSA-N. The full InChI is InChI=1S/C40H46O6S/c1-27-10-6-14-32(18-27)22-42-26-36-37(43-23-33-15-7-11-28(2)19-33)38(44-24-34-16-8-12-29(3)20-34)39(40(46-36)47-31(5)41)45-25-35-17-9-13-30(4)21-35/h6-21,36-40H,22-26H2,1-5H3/t36-,37-,38+,39-,40+/m1/s1.
What are the key properties of S-[(2S,3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl] ethanethioate?
S-[(2S,3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl] ethanethioate has a molecular weight of 654.87 g/mol, XLogP of 8.20, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S,3R,4S,5R,6R)-3,4,5-tris[(3-methylphenyl)methoxy]-6-[(3-methylphenyl)methoxymethyl]oxan-2-yl] ethanethioate is sourced from PubChem (CID 10580163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).