[(3R,4R,6R,7R,8R,9S,11E)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-hydroxy-7,9-dimethyltrideca-1,11-dien-6-yl] acetate

C25H48O4Si — CID 16663543

IUPAC[(3R,4R,6R,7R,8R,9S,11E)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-hydroxy-7,9-dimethyltrideca-1,11-dien-6-yl] acetate
SMILESC=C[C@@H](CC)[C@@H](C[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@@H](C)C/C=C/C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O4Si/c1-12-15-16-18(4)24(27)19(5)22(28-20(6)26)17-23(21(13-2)14-3)29-30(10,11)25(7,8)9/h12-13,15,18-19,21-24,27H,2,14,16-17H2,1,3-11H3/b15-12+/t18-,19-,21-,22+,23+,24+/m0/s1
InChIKeyCPIPIRLLHVDFJU-AJPZSYQOSA-N
MW440.74 g/mol
LogP6.51
Rot. Bonds13

About [(3R,4R,6R,7R,8R,9S,11E)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-hydroxy-7,9-dimethyltrideca-1,11-dien-6-yl] acetate

[(3R,4R,6R,7R,8R,9S,11E)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-hydroxy-7,9-dimethyltrideca-1,11-dien-6-yl] acetate (PubChem CID 16663543) has the molecular formula C25H48O4Si and a molecular weight of 440.74 g/mol. Its IUPAC name is [(3R,4R,6R,7R,8R,9S,11E)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-hydroxy-7,9-dimethyltrideca-1,11-dien-6-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,6R,7R,8R,9S,11E)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-hydroxy-7,9-dimethyltrideca-1,11-dien-6-yl] acetate
PubChem CID16663543
Molecular FormulaC25H48O4Si
Molecular Weight440.74 g/mol
Exact Mass440.33
IUPAC Name[(3R,4R,6R,7R,8R,9S,11E)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-hydroxy-7,9-dimethyltrideca-1,11-dien-6-yl] acetate
SMILESC=C[C@@H](CC)[C@@H](C[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@@H](C)C/C=C/C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O4Si/c1-12-15-16-18(4)24(27)19(5)22(28-20(6)26)17-23(21(13-2)14-3)29-30(10,11)25(7,8)9/h12-13,15,18-19,21-24,27H,2,14,16-17H2,1,3-11H3/b15-12+/t18-,19-,21-,22+,23+,24+/m0/s1
InChIKeyCPIPIRLLHVDFJU-AJPZSYQOSA-N
XLogP6.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.74
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,4R,6R,7R,8R,9S,11E)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-hydroxy-7,9-dimethyltrideca-1,11-dien-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R,7R,8R,9S,11E)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-hydroxy-7,9-dimethyltrideca-1,11-dien-6-yl] acetate?
The IUPAC name of [(3R,4R,6R,7R,8R,9S,11E)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-hydroxy-7,9-dimethyltrideca-1,11-dien-6-yl] acetate (CID 16663543) is [(3R,4R,6R,7R,8R,9S,11E)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-hydroxy-7,9-dimethyltrideca-1,11-dien-6-yl] acetate.
What is the SMILES notation for [(3R,4R,6R,7R,8R,9S,11E)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-hydroxy-7,9-dimethyltrideca-1,11-dien-6-yl] acetate?
The canonical SMILES for [(3R,4R,6R,7R,8R,9S,11E)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-hydroxy-7,9-dimethyltrideca-1,11-dien-6-yl] acetate is C=C[C@@H](CC)[C@@H](C[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@@H](C)C/C=C/C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R,4R,6R,7R,8R,9S,11E)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-hydroxy-7,9-dimethyltrideca-1,11-dien-6-yl] acetate?
The InChIKey is CPIPIRLLHVDFJU-AJPZSYQOSA-N. The full InChI is InChI=1S/C25H48O4Si/c1-12-15-16-18(4)24(27)19(5)22(28-20(6)26)17-23(21(13-2)14-3)29-30(10,11)25(7,8)9/h12-13,15,18-19,21-24,27H,2,14,16-17H2,1,3-11H3/b15-12+/t18-,19-,21-,22+,23+,24+/m0/s1.
What are the key properties of [(3R,4R,6R,7R,8R,9S,11E)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-hydroxy-7,9-dimethyltrideca-1,11-dien-6-yl] acetate?
[(3R,4R,6R,7R,8R,9S,11E)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-hydroxy-7,9-dimethyltrideca-1,11-dien-6-yl] acetate has a molecular weight of 440.74 g/mol, XLogP of 6.51, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6R,7R,8R,9S,11E)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-8-hydroxy-7,9-dimethyltrideca-1,11-dien-6-yl] acetate is sourced from PubChem (CID 16663543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).