[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate

C37H48O8SSi — CID 45273872

IUPAC[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C37H48O8SSi/c1-26(38)40-24-31-33(41-23-28-17-11-8-12-18-28)34(42-27(2)39)35(36(44-31)45-47(6,7)37(3,4)5)43-32(29-19-13-9-14-20-29)25-46-30-21-15-10-16-22-30/h8-22,31-36H,23-25H2,1-7H3/t31-,32-,33-,34+,35-,36+/m1/s1
InChIKeyWNQWZDBBLWVUTH-VIGRIJFQSA-N
MW680.94 g/mol
LogP7.73
Rot. Bonds14

About [(2R,3R,4S,5R,6S)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate (PubChem CID 45273872) has the molecular formula C37H48O8SSi and a molecular weight of 680.94 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate
PubChem CID45273872
Molecular FormulaC37H48O8SSi
Molecular Weight680.94 g/mol
Exact Mass680.28
IUPAC Name[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C37H48O8SSi/c1-26(38)40-24-31-33(41-23-28-17-11-8-12-18-28)34(42-27(2)39)35(36(44-31)45-47(6,7)37(3,4)5)43-32(29-19-13-9-14-20-29)25-46-30-21-15-10-16-22-30/h8-22,31-36H,23-25H2,1-7H3/t31-,32-,33-,34+,35-,36+/m1/s1
InChIKeyWNQWZDBBLWVUTH-VIGRIJFQSA-N
XLogP7.73
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.94
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312761
[3,4-Diacetoxy-6-benzyloxy-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate
CID 455954
Phenyl bzac4Glu
CID 16131344
tert-butyldiphenyl(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 11505988
Phenyl 2-O-Acetyl-3,4,6-tri-O-benzyl-1-thio-b-D-galactopyranoside
CID 14444925
[2-Ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 58859595
[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 135019601
[(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 58784433
[2-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 72422994
[(5Z)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 153220716
2-Phenyl-6-(p-tolylsulfanyl)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diyl diacetate
CID 10527862
[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 10855185

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate (CID 45273872) is [(2R,3R,4S,5R,6S)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate?
The InChIKey is WNQWZDBBLWVUTH-VIGRIJFQSA-N. The full InChI is InChI=1S/C37H48O8SSi/c1-26(38)40-24-31-33(41-23-28-17-11-8-12-18-28)34(42-27(2)39)35(36(44-31)45-47(6,7)37(3,4)5)43-32(29-19-13-9-14-20-29)25-46-30-21-15-10-16-22-30/h8-22,31-36H,23-25H2,1-7H3/t31-,32-,33-,34+,35-,36+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate has a molecular weight of 680.94 g/mol, XLogP of 7.73, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 45273872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).