S-tert-butyl (2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanethioate

C30H62O3SSi — CID 11410001

IUPACS-tert-butyl (2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanethioate
SMILESCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)[C@@H](C)C(=O)SC(C)(C)C
InChIInChI=1S/C30H62O3SSi/c1-12-13-14-15-16-17-18-19-20-21-22-23-26(33-35(10,11)30(7,8)9)24(2)27(31)25(3)28(32)34-29(4,5)6/h24-27,31H,12-23H2,1-11H3/t24-,25+,26+,27+/m0/s1
InChIKeyVPHWDAQGSDXDKK-FICKONGGSA-N
MW530.98 g/mol
LogP9.77
Rot. Bonds18

About S-tert-butyl (2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanethioate

S-tert-butyl (2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanethioate (PubChem CID 11410001) has the molecular formula C30H62O3SSi and a molecular weight of 530.98 g/mol. Its IUPAC name is S-tert-butyl (2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanethioate.

Molecular Properties

Compound NameS-tert-butyl (2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanethioate
PubChem CID11410001
Molecular FormulaC30H62O3SSi
Molecular Weight530.98 g/mol
Exact Mass530.42
IUPAC NameS-tert-butyl (2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanethioate
SMILESCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)[C@@H](C)C(=O)SC(C)(C)C
InChIInChI=1S/C30H62O3SSi/c1-12-13-14-15-16-17-18-19-20-21-22-23-26(33-35(10,11)30(7,8)9)24(2)27(31)25(3)28(32)34-29(4,5)6/h24-27,31H,12-23H2,1-11H3/t24-,25+,26+,27+/m0/s1
InChIKeyVPHWDAQGSDXDKK-FICKONGGSA-N
XLogP9.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.98
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-tert-butyl (2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanethioate?
The IUPAC name of S-tert-butyl (2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanethioate (CID 11410001) is S-tert-butyl (2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanethioate.
What is the SMILES notation for S-tert-butyl (2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanethioate?
The canonical SMILES for S-tert-butyl (2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanethioate is CCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)[C@@H](C)C(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl (2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanethioate?
The InChIKey is VPHWDAQGSDXDKK-FICKONGGSA-N. The full InChI is InChI=1S/C30H62O3SSi/c1-12-13-14-15-16-17-18-19-20-21-22-23-26(33-35(10,11)30(7,8)9)24(2)27(31)25(3)28(32)34-29(4,5)6/h24-27,31H,12-23H2,1-11H3/t24-,25+,26+,27+/m0/s1.
What are the key properties of S-tert-butyl (2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanethioate?
S-tert-butyl (2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanethioate has a molecular weight of 530.98 g/mol, XLogP of 9.77, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanethioate is sourced from PubChem (CID 11410001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).