S-tert-butyl (2R,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methylhexanethioate

C18H38O3SSi — CID 10904553

IUPACS-tert-butyl (2R,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methylhexanethioate
SMILESCO[C@H](CCCO[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)SC(C)(C)C
InChIInChI=1S/C18H38O3SSi/c1-14(16(19)22-17(2,3)4)15(20-8)12-11-13-21-23(9,10)18(5,6)7/h14-15H,11-13H2,1-10H3/t14-,15-/m1/s1
InChIKeyVXYRJENWZSPDNS-HUUCEWRRSA-N
MW362.65 g/mol
LogP5.50
Rot. Bonds8

About S-tert-butyl (2R,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methylhexanethioate

S-tert-butyl (2R,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methylhexanethioate (PubChem CID 10904553) has the molecular formula C18H38O3SSi and a molecular weight of 362.65 g/mol. Its IUPAC name is S-tert-butyl (2R,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methylhexanethioate.

Molecular Properties

Compound NameS-tert-butyl (2R,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methylhexanethioate
PubChem CID10904553
Molecular FormulaC18H38O3SSi
Molecular Weight362.65 g/mol
Exact Mass362.23
IUPAC NameS-tert-butyl (2R,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methylhexanethioate
SMILESCO[C@H](CCCO[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)SC(C)(C)C
InChIInChI=1S/C18H38O3SSi/c1-14(16(19)22-17(2,3)4)15(20-8)12-11-13-21-23(9,10)18(5,6)7/h14-15H,11-13H2,1-10H3/t14-,15-/m1/s1
InChIKeyVXYRJENWZSPDNS-HUUCEWRRSA-N
XLogP5.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.65
LogP ≤ 55.50
H-Bond Donors ≤ 50
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)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methylhexanethioate?
The IUPAC name of S-tert-butyl (2R,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methylhexanethioate (CID 10904553) is S-tert-butyl (2R,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methylhexanethioate.
What is the SMILES notation for S-tert-butyl (2R,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methylhexanethioate?
The canonical SMILES for S-tert-butyl (2R,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methylhexanethioate is CO[C@H](CCCO[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl (2R,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methylhexanethioate?
The InChIKey is VXYRJENWZSPDNS-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H38O3SSi/c1-14(16(19)22-17(2,3)4)15(20-8)12-11-13-21-23(9,10)18(5,6)7/h14-15H,11-13H2,1-10H3/t14-,15-/m1/s1.
What are the key properties of S-tert-butyl (2R,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methylhexanethioate?
S-tert-butyl (2R,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methylhexanethioate has a molecular weight of 362.65 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2R,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methylhexanethioate is sourced from PubChem (CID 10904553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).