S-tert-butyl (2R)-2-[(1R)-3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-5-methylhex-4-enethioate

C23H42O2SSi — CID 11258394

IUPACS-tert-butyl (2R)-2-[(1R)-3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-5-methylhex-4-enethioate
SMILESCC(C)=CC[C@@H](C(=O)SC(C)(C)C)[C@H]1C=C(O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C23H42O2SSi/c1-17(2)14-15-20(21(24)26-22(3,4)5)18-12-11-13-19(16-18)25-27(9,10)23(6,7)8/h14,16,18,20H,11-13,15H2,1-10H3/t18-,20-/m1/s1
InChIKeyWAYFFKSIZHHOJI-UYAOXDASSA-N
MW410.74 g/mol
LogP7.72
Rot. Bonds6

About S-tert-butyl (2R)-2-[(1R)-3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-5-methylhex-4-enethioate

S-tert-butyl (2R)-2-[(1R)-3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-5-methylhex-4-enethioate (PubChem CID 11258394) has the molecular formula C23H42O2SSi and a molecular weight of 410.74 g/mol. Its IUPAC name is S-tert-butyl (2R)-2-[(1R)-3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-5-methylhex-4-enethioate.

Molecular Properties

Compound NameS-tert-butyl (2R)-2-[(1R)-3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-5-methylhex-4-enethioate
PubChem CID11258394
Molecular FormulaC23H42O2SSi
Molecular Weight410.74 g/mol
Exact Mass410.27
IUPAC NameS-tert-butyl (2R)-2-[(1R)-3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-5-methylhex-4-enethioate
SMILESCC(C)=CC[C@@H](C(=O)SC(C)(C)C)[C@H]1C=C(O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C23H42O2SSi/c1-17(2)14-15-20(21(24)26-22(3,4)5)18-12-11-13-19(16-18)25-27(9,10)23(6,7)8/h14,16,18,20H,11-13,15H2,1-10H3/t18-,20-/m1/s1
InChIKeyWAYFFKSIZHHOJI-UYAOXDASSA-N
XLogP7.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.74
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-2-[(1R)-3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-5-methylhex-4-enethioate?
The IUPAC name of S-tert-butyl (2R)-2-[(1R)-3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-5-methylhex-4-enethioate (CID 11258394) is S-tert-butyl (2R)-2-[(1R)-3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-5-methylhex-4-enethioate.
What is the SMILES notation for S-tert-butyl (2R)-2-[(1R)-3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-5-methylhex-4-enethioate?
The canonical SMILES for S-tert-butyl (2R)-2-[(1R)-3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-5-methylhex-4-enethioate is CC(C)=CC[C@@H](C(=O)SC(C)(C)C)[C@H]1C=C(O[Si](C)(C)C(C)(C)C)CCC1.
What is the InChIKey of S-tert-butyl (2R)-2-[(1R)-3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-5-methylhex-4-enethioate?
The InChIKey is WAYFFKSIZHHOJI-UYAOXDASSA-N. The full InChI is InChI=1S/C23H42O2SSi/c1-17(2)14-15-20(21(24)26-22(3,4)5)18-12-11-13-19(16-18)25-27(9,10)23(6,7)8/h14,16,18,20H,11-13,15H2,1-10H3/t18-,20-/m1/s1.
What are the key properties of S-tert-butyl (2R)-2-[(1R)-3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-5-methylhex-4-enethioate?
S-tert-butyl (2R)-2-[(1R)-3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-5-methylhex-4-enethioate has a molecular weight of 410.74 g/mol, XLogP of 7.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2R)-2-[(1R)-3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-5-methylhex-4-enethioate is sourced from PubChem (CID 11258394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).