(1S,2R,4E,5S,6R)-6-(2-ethylbut-1-enoxy)-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol

C21H34O3Si — CID 44551490

IUPAC(1S,2R,4E,5S,6R)-6-(2-ethylbut-1-enoxy)-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol
SMILESCCC(=CO[C@@]12CC(C)=C[C@]3(CO1)[C@H](O)C/C(=C\[Si](C)(C)C)[C@@H]23)CC
InChIInChI=1S/C21H34O3Si/c1-7-16(8-2)12-23-21-11-15(3)10-20(14-24-21)18(22)9-17(19(20)21)13-25(4,5)6/h10,12-13,18-19,22H,7-9,11,14H2,1-6H3/b17-13+/t18-,19-,20+,21+/m1/s1
InChIKeyAJXRNAFXIJBBLO-OQNYRBTLSA-N
MW362.59 g/mol
LogP4.95
Rot. Bonds5

About (1S,2R,4E,5S,6R)-6-(2-ethylbut-1-enoxy)-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol

(1S,2R,4E,5S,6R)-6-(2-ethylbut-1-enoxy)-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol (PubChem CID 44551490) has the molecular formula C21H34O3Si and a molecular weight of 362.59 g/mol. Its IUPAC name is (1S,2R,4E,5S,6R)-6-(2-ethylbut-1-enoxy)-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol.

Molecular Properties

Compound Name(1S,2R,4E,5S,6R)-6-(2-ethylbut-1-enoxy)-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol
PubChem CID44551490
Molecular FormulaC21H34O3Si
Molecular Weight362.59 g/mol
Exact Mass362.23
IUPAC Name(1S,2R,4E,5S,6R)-6-(2-ethylbut-1-enoxy)-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol
SMILESCCC(=CO[C@@]12CC(C)=C[C@]3(CO1)[C@H](O)C/C(=C\[Si](C)(C)C)[C@@H]23)CC
InChIInChI=1S/C21H34O3Si/c1-7-16(8-2)12-23-21-11-15(3)10-20(14-24-21)18(22)9-17(19(20)21)13-25(4,5)6/h10,12-13,18-19,22H,7-9,11,14H2,1-6H3/b17-13+/t18-,19-,20+,21+/m1/s1
InChIKeyAJXRNAFXIJBBLO-OQNYRBTLSA-N
XLogP4.95
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,4E,5S,6R)-6-(2-ethylbut-1-enoxy)-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4E,5S,6R)-6-(2-ethylbut-1-enoxy)-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol?
The IUPAC name of (1S,2R,4E,5S,6R)-6-(2-ethylbut-1-enoxy)-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol (CID 44551490) is (1S,2R,4E,5S,6R)-6-(2-ethylbut-1-enoxy)-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol.
What is the SMILES notation for (1S,2R,4E,5S,6R)-6-(2-ethylbut-1-enoxy)-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol?
The canonical SMILES for (1S,2R,4E,5S,6R)-6-(2-ethylbut-1-enoxy)-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol is CCC(=CO[C@@]12CC(C)=C[C@]3(CO1)[C@H](O)C/C(=C\[Si](C)(C)C)[C@@H]23)CC.
What is the InChIKey of (1S,2R,4E,5S,6R)-6-(2-ethylbut-1-enoxy)-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol?
The InChIKey is AJXRNAFXIJBBLO-OQNYRBTLSA-N. The full InChI is InChI=1S/C21H34O3Si/c1-7-16(8-2)12-23-21-11-15(3)10-20(14-24-21)18(22)9-17(19(20)21)13-25(4,5)6/h10,12-13,18-19,22H,7-9,11,14H2,1-6H3/b17-13+/t18-,19-,20+,21+/m1/s1.
What are the key properties of (1S,2R,4E,5S,6R)-6-(2-ethylbut-1-enoxy)-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol?
(1S,2R,4E,5S,6R)-6-(2-ethylbut-1-enoxy)-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol has a molecular weight of 362.59 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4E,5S,6R)-6-(2-ethylbut-1-enoxy)-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol is sourced from PubChem (CID 44551490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).