tert-butyl-[[(1R,6S,7R,8R,9S,12E)-3-ethoxy-13-methyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-2,12-dien-9-yl]oxy]-dimethylsilane

C26H44O3Si — CID 71528534

IUPACtert-butyl-[[(1R,6S,7R,8R,9S,12E)-3-ethoxy-13-methyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-2,12-dien-9-yl]oxy]-dimethylsilane
SMILESC=C(C)[C@H]1CCC(OCC)=C2[C@@H]1[C@H]1O[C@@H]2C/C(C)=C\CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O3Si/c1-10-27-20-15-14-19(17(2)3)23-24(20)22-16-18(4)12-11-13-21(25(23)28-22)29-30(8,9)26(5,6)7/h12,19,21-23,25H,2,10-11,13-16H2,1,3-9H3/b18-12-/t19-,21+,22-,23-,25+/m1/s1
InChIKeyXIHYCIDWIAFQPV-SSNIDNHNSA-N
MW432.72 g/mol
LogP7.17
Rot. Bonds5

About tert-butyl-[[(1R,6S,7R,8R,9S,12E)-3-ethoxy-13-methyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-2,12-dien-9-yl]oxy]-dimethylsilane

tert-butyl-[[(1R,6S,7R,8R,9S,12E)-3-ethoxy-13-methyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-2,12-dien-9-yl]oxy]-dimethylsilane (PubChem CID 71528534) has the molecular formula C26H44O3Si and a molecular weight of 432.72 g/mol. Its IUPAC name is tert-butyl-[[(1R,6S,7R,8R,9S,12E)-3-ethoxy-13-methyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-2,12-dien-9-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,6S,7R,8R,9S,12E)-3-ethoxy-13-methyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-2,12-dien-9-yl]oxy]-dimethylsilane
PubChem CID71528534
Molecular FormulaC26H44O3Si
Molecular Weight432.72 g/mol
Exact Mass432.31
IUPAC Nametert-butyl-[[(1R,6S,7R,8R,9S,12E)-3-ethoxy-13-methyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-2,12-dien-9-yl]oxy]-dimethylsilane
SMILESC=C(C)[C@H]1CCC(OCC)=C2[C@@H]1[C@H]1O[C@@H]2C/C(C)=C\CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O3Si/c1-10-27-20-15-14-19(17(2)3)23-24(20)22-16-18(4)12-11-13-21(25(23)28-22)29-30(8,9)26(5,6)7/h12,19,21-23,25H,2,10-11,13-16H2,1,3-9H3/b18-12-/t19-,21+,22-,23-,25+/m1/s1
InChIKeyXIHYCIDWIAFQPV-SSNIDNHNSA-N
XLogP7.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.72
LogP ≤ 57.17
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,6S,7R,8R,9S,12E)-3-ethoxy-13-methyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-2,12-dien-9-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1R,6S,7R,8R,9S,12E)-3-ethoxy-13-methyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-2,12-dien-9-yl]oxy]-dimethylsilane (CID 71528534) is tert-butyl-[[(1R,6S,7R,8R,9S,12E)-3-ethoxy-13-methyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-2,12-dien-9-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1R,6S,7R,8R,9S,12E)-3-ethoxy-13-methyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-2,12-dien-9-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1R,6S,7R,8R,9S,12E)-3-ethoxy-13-methyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-2,12-dien-9-yl]oxy]-dimethylsilane is C=C(C)[C@H]1CCC(OCC)=C2[C@@H]1[C@H]1O[C@@H]2C/C(C)=C\CC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(1R,6S,7R,8R,9S,12E)-3-ethoxy-13-methyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-2,12-dien-9-yl]oxy]-dimethylsilane?
The InChIKey is XIHYCIDWIAFQPV-SSNIDNHNSA-N. The full InChI is InChI=1S/C26H44O3Si/c1-10-27-20-15-14-19(17(2)3)23-24(20)22-16-18(4)12-11-13-21(25(23)28-22)29-30(8,9)26(5,6)7/h12,19,21-23,25H,2,10-11,13-16H2,1,3-9H3/b18-12-/t19-,21+,22-,23-,25+/m1/s1.
What are the key properties of tert-butyl-[[(1R,6S,7R,8R,9S,12E)-3-ethoxy-13-methyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-2,12-dien-9-yl]oxy]-dimethylsilane?
tert-butyl-[[(1R,6S,7R,8R,9S,12E)-3-ethoxy-13-methyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-2,12-dien-9-yl]oxy]-dimethylsilane has a molecular weight of 432.72 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,6S,7R,8R,9S,12E)-3-ethoxy-13-methyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-2,12-dien-9-yl]oxy]-dimethylsilane is sourced from PubChem (CID 71528534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).