methyl (4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate

C24H32O4SSi — CID 15126096

IUPACmethyl (4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate
SMILESCOC(=O)CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)SC(C)=O
InChIInChI=1S/C24H32O4SSi/c1-19(25)29-20(16-17-23(26)27-5)18-28-30(24(2,3)4,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20H,16-18H2,1-5H3/t20-/m0/s1
InChIKeyNNLWCMKRZZBQKV-FQEVSTJZSA-N
MW444.67 g/mol
LogP4.16
Rot. Bonds9

About methyl (4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate

methyl (4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate (PubChem CID 15126096) has the molecular formula C24H32O4SSi and a molecular weight of 444.67 g/mol. Its IUPAC name is methyl (4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate
PubChem CID15126096
Molecular FormulaC24H32O4SSi
Molecular Weight444.67 g/mol
Exact Mass444.18
IUPAC Namemethyl (4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate
SMILESCOC(=O)CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)SC(C)=O
InChIInChI=1S/C24H32O4SSi/c1-19(25)29-20(16-17-23(26)27-5)18-28-30(24(2,3)4,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20H,16-18H2,1-5H3/t20-/m0/s1
InChIKeyNNLWCMKRZZBQKV-FQEVSTJZSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.67
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate?
The IUPAC name of methyl (4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate (CID 15126096) is methyl (4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate.
What is the SMILES notation for methyl (4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate?
The canonical SMILES for methyl (4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate is COC(=O)CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)SC(C)=O.
What is the InChIKey of methyl (4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate?
The InChIKey is NNLWCMKRZZBQKV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32O4SSi/c1-19(25)29-20(16-17-23(26)27-5)18-28-30(24(2,3)4,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20H,16-18H2,1-5H3/t20-/m0/s1.
What are the key properties of methyl (4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate?
methyl (4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate has a molecular weight of 444.67 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate is sourced from PubChem (CID 15126096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).