(E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-3,4,6-trimethylcyclohexyl]-2-methylbut-2-en-1-ol

C22H44O4Si — CID 157351538

IUPAC(E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-3,4,6-trimethylcyclohexyl]-2-methylbut-2-en-1-ol
SMILESCOCO[C@@H]1[C@@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1C/C=C(\C)CO
InChIInChI=1S/C22H44O4Si/c1-15(13-23)11-12-19-18(4)20(26-27(9,10)22(5,6)7)16(2)17(3)21(19)25-14-24-8/h11,16-21,23H,12-14H2,1-10H3/b15-11+/t16-,17+,18+,19+,20+,21-/m1/s1
InChIKeyLSDMJDGSGXLWFR-CIFOEUDSSA-N
MW400.68 g/mol
LogP5.23
Rot. Bonds8

About (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-3,4,6-trimethylcyclohexyl]-2-methylbut-2-en-1-ol

(E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-3,4,6-trimethylcyclohexyl]-2-methylbut-2-en-1-ol (PubChem CID 157351538) has the molecular formula C22H44O4Si and a molecular weight of 400.68 g/mol. Its IUPAC name is (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-3,4,6-trimethylcyclohexyl]-2-methylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-3,4,6-trimethylcyclohexyl]-2-methylbut-2-en-1-ol
PubChem CID157351538
Molecular FormulaC22H44O4Si
Molecular Weight400.68 g/mol
Exact Mass400.30
IUPAC Name(E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-3,4,6-trimethylcyclohexyl]-2-methylbut-2-en-1-ol
SMILESCOCO[C@@H]1[C@@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1C/C=C(\C)CO
InChIInChI=1S/C22H44O4Si/c1-15(13-23)11-12-19-18(4)20(26-27(9,10)22(5,6)7)16(2)17(3)21(19)25-14-24-8/h11,16-21,23H,12-14H2,1-10H3/b15-11+/t16-,17+,18+,19+,20+,21-/m1/s1
InChIKeyLSDMJDGSGXLWFR-CIFOEUDSSA-N
XLogP5.23
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.68
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-3,4,6-trimethylcyclohexyl]-2-methylbut-2-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-3,4,6-trimethylcyclohexyl]-2-methylbut-2-en-1-ol?
The IUPAC name of (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-3,4,6-trimethylcyclohexyl]-2-methylbut-2-en-1-ol (CID 157351538) is (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-3,4,6-trimethylcyclohexyl]-2-methylbut-2-en-1-ol.
What is the SMILES notation for (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-3,4,6-trimethylcyclohexyl]-2-methylbut-2-en-1-ol?
The canonical SMILES for (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-3,4,6-trimethylcyclohexyl]-2-methylbut-2-en-1-ol is COCO[C@@H]1[C@@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1C/C=C(\C)CO.
What is the InChIKey of (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-3,4,6-trimethylcyclohexyl]-2-methylbut-2-en-1-ol?
The InChIKey is LSDMJDGSGXLWFR-CIFOEUDSSA-N. The full InChI is InChI=1S/C22H44O4Si/c1-15(13-23)11-12-19-18(4)20(26-27(9,10)22(5,6)7)16(2)17(3)21(19)25-14-24-8/h11,16-21,23H,12-14H2,1-10H3/b15-11+/t16-,17+,18+,19+,20+,21-/m1/s1.
What are the key properties of (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-3,4,6-trimethylcyclohexyl]-2-methylbut-2-en-1-ol?
(E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-3,4,6-trimethylcyclohexyl]-2-methylbut-2-en-1-ol has a molecular weight of 400.68 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1S,2R,3S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-3,4,6-trimethylcyclohexyl]-2-methylbut-2-en-1-ol is sourced from PubChem (CID 157351538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).