[(3S,4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-methylsulfanyl-3-phenylmethoxyoxan-2-yl]methanol

C31H40O4SSi — CID 58654852

IUPAC[(3S,4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-methylsulfanyl-3-phenylmethoxyoxan-2-yl]methanol
SMILESCS[C@@H]1OC(CO)[C@H](OCc2ccccc2)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1C
InChIInChI=1S/C31H40O4SSi/c1-23-28(29(27(21-32)34-30(23)36-5)33-22-24-15-9-6-10-16-24)35-37(31(2,3)4,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27-30,32H,21-22H2,1-5H3/t23?,27?,28-,29+,30+/m1/s1
InChIKeyMUTYRIKYYXCYGC-GLSZONSPSA-N
MW536.81 g/mol
LogP5.23
Rot. Bonds9

About [(3S,4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-methylsulfanyl-3-phenylmethoxyoxan-2-yl]methanol

[(3S,4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-methylsulfanyl-3-phenylmethoxyoxan-2-yl]methanol (PubChem CID 58654852) has the molecular formula C31H40O4SSi and a molecular weight of 536.81 g/mol. Its IUPAC name is [(3S,4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-methylsulfanyl-3-phenylmethoxyoxan-2-yl]methanol.

Molecular Properties

Compound Name[(3S,4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-methylsulfanyl-3-phenylmethoxyoxan-2-yl]methanol
PubChem CID58654852
Molecular FormulaC31H40O4SSi
Molecular Weight536.81 g/mol
Exact Mass536.24
IUPAC Name[(3S,4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-methylsulfanyl-3-phenylmethoxyoxan-2-yl]methanol
SMILESCS[C@@H]1OC(CO)[C@H](OCc2ccccc2)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1C
InChIInChI=1S/C31H40O4SSi/c1-23-28(29(27(21-32)34-30(23)36-5)33-22-24-15-9-6-10-16-24)35-37(31(2,3)4,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27-30,32H,21-22H2,1-5H3/t23?,27?,28-,29+,30+/m1/s1
InChIKeyMUTYRIKYYXCYGC-GLSZONSPSA-N
XLogP5.23
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.81
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-methylsulfanyl-3-phenylmethoxyoxan-2-yl]methanol?
The IUPAC name of [(3S,4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-methylsulfanyl-3-phenylmethoxyoxan-2-yl]methanol (CID 58654852) is [(3S,4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-methylsulfanyl-3-phenylmethoxyoxan-2-yl]methanol.
What is the SMILES notation for [(3S,4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-methylsulfanyl-3-phenylmethoxyoxan-2-yl]methanol?
The canonical SMILES for [(3S,4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-methylsulfanyl-3-phenylmethoxyoxan-2-yl]methanol is CS[C@@H]1OC(CO)[C@H](OCc2ccccc2)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1C.
What is the InChIKey of [(3S,4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-methylsulfanyl-3-phenylmethoxyoxan-2-yl]methanol?
The InChIKey is MUTYRIKYYXCYGC-GLSZONSPSA-N. The full InChI is InChI=1S/C31H40O4SSi/c1-23-28(29(27(21-32)34-30(23)36-5)33-22-24-15-9-6-10-16-24)35-37(31(2,3)4,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27-30,32H,21-22H2,1-5H3/t23?,27?,28-,29+,30+/m1/s1.
What are the key properties of [(3S,4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-methylsulfanyl-3-phenylmethoxyoxan-2-yl]methanol?
[(3S,4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-methylsulfanyl-3-phenylmethoxyoxan-2-yl]methanol has a molecular weight of 536.81 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-methylsulfanyl-3-phenylmethoxyoxan-2-yl]methanol is sourced from PubChem (CID 58654852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).