(3S,4S,5E,7S,8R,9E)-8-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-3,5,9-trimethylundeca-1,5,9-trien-4-ol

C22H42O2Si — CID 25209601

IUPAC(3S,4S,5E,7S,8R,9E)-8-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-3,5,9-trimethylundeca-1,5,9-trien-4-ol
SMILESC=C[C@H](C)[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C
InChIInChI=1S/C22H42O2Si/c1-12-16(4)20(23)18(6)15-19(14-3)21(17(5)13-2)24-25(10,11)22(7,8)9/h12-13,15-16,19-21,23H,1,14H2,2-11H3/b17-13+,18-15+/t16-,19-,20-,21-/m0/s1
InChIKeyXRTLDYJQRWJWES-GMUGFIKNSA-N
MW366.66 g/mol
LogP6.50
Rot. Bonds9

About (3S,4S,5E,7S,8R,9E)-8-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-3,5,9-trimethylundeca-1,5,9-trien-4-ol

(3S,4S,5E,7S,8R,9E)-8-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-3,5,9-trimethylundeca-1,5,9-trien-4-ol (PubChem CID 25209601) has the molecular formula C22H42O2Si and a molecular weight of 366.66 g/mol. Its IUPAC name is (3S,4S,5E,7S,8R,9E)-8-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-3,5,9-trimethylundeca-1,5,9-trien-4-ol.

Molecular Properties

Compound Name(3S,4S,5E,7S,8R,9E)-8-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-3,5,9-trimethylundeca-1,5,9-trien-4-ol
PubChem CID25209601
Molecular FormulaC22H42O2Si
Molecular Weight366.66 g/mol
Exact Mass366.30
IUPAC Name(3S,4S,5E,7S,8R,9E)-8-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-3,5,9-trimethylundeca-1,5,9-trien-4-ol
SMILESC=C[C@H](C)[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C
InChIInChI=1S/C22H42O2Si/c1-12-16(4)20(23)18(6)15-19(14-3)21(17(5)13-2)24-25(10,11)22(7,8)9/h12-13,15-16,19-21,23H,1,14H2,2-11H3/b17-13+,18-15+/t16-,19-,20-,21-/m0/s1
InChIKeyXRTLDYJQRWJWES-GMUGFIKNSA-N
XLogP6.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.66
LogP ≤ 56.50
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 (3S,4S,5E,7S,8R,9E)-8-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-3,5,9-trimethylundeca-1,5,9-trien-4-ol?
The IUPAC name of (3S,4S,5E,7S,8R,9E)-8-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-3,5,9-trimethylundeca-1,5,9-trien-4-ol (CID 25209601) is (3S,4S,5E,7S,8R,9E)-8-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-3,5,9-trimethylundeca-1,5,9-trien-4-ol.
What is the SMILES notation for (3S,4S,5E,7S,8R,9E)-8-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-3,5,9-trimethylundeca-1,5,9-trien-4-ol?
The canonical SMILES for (3S,4S,5E,7S,8R,9E)-8-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-3,5,9-trimethylundeca-1,5,9-trien-4-ol is C=C[C@H](C)[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C.
What is the InChIKey of (3S,4S,5E,7S,8R,9E)-8-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-3,5,9-trimethylundeca-1,5,9-trien-4-ol?
The InChIKey is XRTLDYJQRWJWES-GMUGFIKNSA-N. The full InChI is InChI=1S/C22H42O2Si/c1-12-16(4)20(23)18(6)15-19(14-3)21(17(5)13-2)24-25(10,11)22(7,8)9/h12-13,15-16,19-21,23H,1,14H2,2-11H3/b17-13+,18-15+/t16-,19-,20-,21-/m0/s1.
What are the key properties of (3S,4S,5E,7S,8R,9E)-8-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-3,5,9-trimethylundeca-1,5,9-trien-4-ol?
(3S,4S,5E,7S,8R,9E)-8-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-3,5,9-trimethylundeca-1,5,9-trien-4-ol has a molecular weight of 366.66 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5E,7S,8R,9E)-8-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-3,5,9-trimethylundeca-1,5,9-trien-4-ol is sourced from PubChem (CID 25209601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).