S-ethyl (3R,5R,7S,9R)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyldecanethioate

C27H58O3SSi2 — CID 132582467

IUPACS-ethyl (3R,5R,7S,9R)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyldecanethioate
SMILESCCSC(=O)C[C@H](C)C[C@@H](C[C@@H](C)C[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H58O3SSi2/c1-15-31-25(28)19-22(3)18-24(30-33(13,14)27(8,9)10)17-21(2)16-23(4)20-29-32(11,12)26(5,6)7/h21-24H,15-20H2,1-14H3/t21-,22+,23+,24+/m0/s1
InChIKeyZJZMWBCZAHLAPT-OLKYXYMISA-N
MW519.00 g/mol
LogP9.15
Rot. Bonds14

About S-ethyl (3R,5R,7S,9R)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyldecanethioate

S-ethyl (3R,5R,7S,9R)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyldecanethioate (PubChem CID 132582467) has the molecular formula C27H58O3SSi2 and a molecular weight of 519.00 g/mol. Its IUPAC name is S-ethyl (3R,5R,7S,9R)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyldecanethioate.

Molecular Properties

Compound NameS-ethyl (3R,5R,7S,9R)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyldecanethioate
PubChem CID132582467
Molecular FormulaC27H58O3SSi2
Molecular Weight519.00 g/mol
Exact Mass518.36
IUPAC NameS-ethyl (3R,5R,7S,9R)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyldecanethioate
SMILESCCSC(=O)C[C@H](C)C[C@@H](C[C@@H](C)C[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H58O3SSi2/c1-15-31-25(28)19-22(3)18-24(30-33(13,14)27(8,9)10)17-21(2)16-23(4)20-29-32(11,12)26(5,6)7/h21-24H,15-20H2,1-14H3/t21-,22+,23+,24+/m0/s1
InChIKeyZJZMWBCZAHLAPT-OLKYXYMISA-N
XLogP9.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 S-ethyl (3R,5R,7S,9R)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyldecanethioate?
The IUPAC name of S-ethyl (3R,5R,7S,9R)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyldecanethioate (CID 132582467) is S-ethyl (3R,5R,7S,9R)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyldecanethioate.
What is the SMILES notation for S-ethyl (3R,5R,7S,9R)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyldecanethioate?
The canonical SMILES for S-ethyl (3R,5R,7S,9R)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyldecanethioate is CCSC(=O)C[C@H](C)C[C@@H](C[C@@H](C)C[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-ethyl (3R,5R,7S,9R)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyldecanethioate?
The InChIKey is ZJZMWBCZAHLAPT-OLKYXYMISA-N. The full InChI is InChI=1S/C27H58O3SSi2/c1-15-31-25(28)19-22(3)18-24(30-33(13,14)27(8,9)10)17-21(2)16-23(4)20-29-32(11,12)26(5,6)7/h21-24H,15-20H2,1-14H3/t21-,22+,23+,24+/m0/s1.
What are the key properties of S-ethyl (3R,5R,7S,9R)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyldecanethioate?
S-ethyl (3R,5R,7S,9R)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyldecanethioate has a molecular weight of 519.00 g/mol, XLogP of 9.15, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (3R,5R,7S,9R)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,9-trimethyldecanethioate is sourced from PubChem (CID 132582467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).