tert-butyl (3R)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylbutanoate

C23H38O5SSi — CID 10742378

IUPACtert-butyl (3R)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylbutanoate
SMILESCC(=O)OC(Sc1ccc(C)cc1)[C@@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H38O5SSi/c1-16-11-13-18(14-12-16)29-21(26-17(2)24)19(15-20(25)27-22(3,4)5)28-30(9,10)23(6,7)8/h11-14,19,21H,15H2,1-10H3/t19-,21?/m1/s1
InChIKeyHPMQWJNPXBPYKW-YMBRHYMPSA-N
MW454.71 g/mol
LogP6.10
Rot. Bonds8

About tert-butyl (3R)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylbutanoate

tert-butyl (3R)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylbutanoate (PubChem CID 10742378) has the molecular formula C23H38O5SSi and a molecular weight of 454.71 g/mol. Its IUPAC name is tert-butyl (3R)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl (3R)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylbutanoate
PubChem CID10742378
Molecular FormulaC23H38O5SSi
Molecular Weight454.71 g/mol
Exact Mass454.22
IUPAC Nametert-butyl (3R)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylbutanoate
SMILESCC(=O)OC(Sc1ccc(C)cc1)[C@@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H38O5SSi/c1-16-11-13-18(14-12-16)29-21(26-17(2)24)19(15-20(25)27-22(3,4)5)28-30(9,10)23(6,7)8/h11-14,19,21H,15H2,1-10H3/t19-,21?/m1/s1
InChIKeyHPMQWJNPXBPYKW-YMBRHYMPSA-N
XLogP6.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.71
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylbutanoate?
The IUPAC name of tert-butyl (3R)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylbutanoate (CID 10742378) is tert-butyl (3R)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylbutanoate.
What is the SMILES notation for tert-butyl (3R)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylbutanoate?
The canonical SMILES for tert-butyl (3R)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylbutanoate is CC(=O)OC(Sc1ccc(C)cc1)[C@@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3R)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylbutanoate?
The InChIKey is HPMQWJNPXBPYKW-YMBRHYMPSA-N. The full InChI is InChI=1S/C23H38O5SSi/c1-16-11-13-18(14-12-16)29-21(26-17(2)24)19(15-20(25)27-22(3,4)5)28-30(9,10)23(6,7)8/h11-14,19,21H,15H2,1-10H3/t19-,21?/m1/s1.
What are the key properties of tert-butyl (3R)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylbutanoate?
tert-butyl (3R)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylbutanoate has a molecular weight of 454.71 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylbutanoate is sourced from PubChem (CID 10742378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).