S-decyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-6,6-dimethylheptanethioate

C42H72O4SSi2 — CID 71659028

IUPACS-decyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-6,6-dimethylheptanethioate
SMILESCCCCCCCCCCSC(=O)C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC
InChIInChI=1S/C42H72O4SSi2/c1-13-14-15-16-17-18-19-26-31-47-39(43)33-35(44-10)32-38(46-48(11,12)40(2,3)4)42(8,9)34-45-49(41(5,6)7,36-27-22-20-23-28-36)37-29-24-21-25-30-37/h20-25,27-30,35,38H,13-19,26,31-34H2,1-12H3/t35-,38-/m0/s1
InChIKeyLEOFAESHWBBKKB-LFGICVIVSA-N
MW729.27 g/mol
LogP11.18
Rot. Bonds22

About S-decyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-6,6-dimethylheptanethioate

S-decyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-6,6-dimethylheptanethioate (PubChem CID 71659028) has the molecular formula C42H72O4SSi2 and a molecular weight of 729.27 g/mol. Its IUPAC name is S-decyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-6,6-dimethylheptanethioate.

Molecular Properties

Compound NameS-decyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-6,6-dimethylheptanethioate
PubChem CID71659028
Molecular FormulaC42H72O4SSi2
Molecular Weight729.27 g/mol
Exact Mass728.47
IUPAC NameS-decyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-6,6-dimethylheptanethioate
SMILESCCCCCCCCCCSC(=O)C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC
InChIInChI=1S/C42H72O4SSi2/c1-13-14-15-16-17-18-19-26-31-47-39(43)33-35(44-10)32-38(46-48(11,12)40(2,3)4)42(8,9)34-45-49(41(5,6)7,36-27-22-20-23-28-36)37-29-24-21-25-30-37/h20-25,27-30,35,38H,13-19,26,31-34H2,1-12H3/t35-,38-/m0/s1
InChIKeyLEOFAESHWBBKKB-LFGICVIVSA-N
XLogP11.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.27
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 S-decyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-6,6-dimethylheptanethioate?
The IUPAC name of S-decyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-6,6-dimethylheptanethioate (CID 71659028) is S-decyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-6,6-dimethylheptanethioate.
What is the SMILES notation for S-decyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-6,6-dimethylheptanethioate?
The canonical SMILES for S-decyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-6,6-dimethylheptanethioate is CCCCCCCCCCSC(=O)C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC.
What is the InChIKey of S-decyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-6,6-dimethylheptanethioate?
The InChIKey is LEOFAESHWBBKKB-LFGICVIVSA-N. The full InChI is InChI=1S/C42H72O4SSi2/c1-13-14-15-16-17-18-19-26-31-47-39(43)33-35(44-10)32-38(46-48(11,12)40(2,3)4)42(8,9)34-45-49(41(5,6)7,36-27-22-20-23-28-36)37-29-24-21-25-30-37/h20-25,27-30,35,38H,13-19,26,31-34H2,1-12H3/t35-,38-/m0/s1.
What are the key properties of S-decyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-6,6-dimethylheptanethioate?
S-decyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-6,6-dimethylheptanethioate has a molecular weight of 729.27 g/mol, XLogP of 11.18, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-decyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-6,6-dimethylheptanethioate is sourced from PubChem (CID 71659028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).