(2E,4R,5S,6E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3,7-dimethylundeca-2,6,10-trien-4-ol

C21H40O2Si — CID 157242268

IUPAC(2E,4R,5S,6E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3,7-dimethylundeca-2,6,10-trien-4-ol
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](CC)[C@@H](O)/C(C)=C/C
InChIInChI=1S/C21H40O2Si/c1-11-14-19(23-24(9,10)21(6,7)8)17(5)15-18(13-3)20(22)16(4)12-2/h11-12,15,18-20,22H,1,13-14H2,2-10H3/b16-12+,17-15+/t18-,19-,20-/m0/s1
InChIKeyAVIRNEWSKKDPAP-PXMBDRLNSA-N
MW352.64 g/mol
LogP6.25
Rot. Bonds9

About (2E,4R,5S,6E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3,7-dimethylundeca-2,6,10-trien-4-ol

(2E,4R,5S,6E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3,7-dimethylundeca-2,6,10-trien-4-ol (PubChem CID 157242268) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is (2E,4R,5S,6E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3,7-dimethylundeca-2,6,10-trien-4-ol.

Molecular Properties

Compound Name(2E,4R,5S,6E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3,7-dimethylundeca-2,6,10-trien-4-ol
PubChem CID157242268
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Name(2E,4R,5S,6E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3,7-dimethylundeca-2,6,10-trien-4-ol
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](CC)[C@@H](O)/C(C)=C/C
InChIInChI=1S/C21H40O2Si/c1-11-14-19(23-24(9,10)21(6,7)8)17(5)15-18(13-3)20(22)16(4)12-2/h11-12,15,18-20,22H,1,13-14H2,2-10H3/b16-12+,17-15+/t18-,19-,20-/m0/s1
InChIKeyAVIRNEWSKKDPAP-PXMBDRLNSA-N
XLogP6.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2E,4R,5S,6E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3,7-dimethylundeca-2,6,10-trien-4-ol?
The IUPAC name of (2E,4R,5S,6E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3,7-dimethylundeca-2,6,10-trien-4-ol (CID 157242268) is (2E,4R,5S,6E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3,7-dimethylundeca-2,6,10-trien-4-ol.
What is the SMILES notation for (2E,4R,5S,6E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3,7-dimethylundeca-2,6,10-trien-4-ol?
The canonical SMILES for (2E,4R,5S,6E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3,7-dimethylundeca-2,6,10-trien-4-ol is C=CC[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](CC)[C@@H](O)/C(C)=C/C.
What is the InChIKey of (2E,4R,5S,6E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3,7-dimethylundeca-2,6,10-trien-4-ol?
The InChIKey is AVIRNEWSKKDPAP-PXMBDRLNSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-11-14-19(23-24(9,10)21(6,7)8)17(5)15-18(13-3)20(22)16(4)12-2/h11-12,15,18-20,22H,1,13-14H2,2-10H3/b16-12+,17-15+/t18-,19-,20-/m0/s1.
What are the key properties of (2E,4R,5S,6E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3,7-dimethylundeca-2,6,10-trien-4-ol?
(2E,4R,5S,6E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3,7-dimethylundeca-2,6,10-trien-4-ol has a molecular weight of 352.64 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R,5S,6E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3,7-dimethylundeca-2,6,10-trien-4-ol is sourced from PubChem (CID 157242268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).