(2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol

C20H38O4Si — CID 46197056

IUPAC(2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol
SMILESC=C[C@H](OCOC)[C@H](CC/C=C/C=C(\C)CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O4Si/c1-9-18(23-16-22-6)19(24-25(7,8)20(3,4)5)14-12-10-11-13-17(2)15-21/h9-11,13,18-19,21H,1,12,14-16H2,2-8H3/b11-10+,17-13+/t18-,19-/m0/s1
InChIKeySAKWFEWDOBDSBS-DPBRMZRISA-N
MW370.61 g/mol
LogP4.83
Rot. Bonds12

About (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol

(2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol (PubChem CID 46197056) has the molecular formula C20H38O4Si and a molecular weight of 370.61 g/mol. Its IUPAC name is (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol.

Molecular Properties

Compound Name(2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol
PubChem CID46197056
Molecular FormulaC20H38O4Si
Molecular Weight370.61 g/mol
Exact Mass370.25
IUPAC Name(2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol
SMILESC=C[C@H](OCOC)[C@H](CC/C=C/C=C(\C)CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O4Si/c1-9-18(23-16-22-6)19(24-25(7,8)20(3,4)5)14-12-10-11-13-17(2)15-21/h9-11,13,18-19,21H,1,12,14-16H2,2-8H3/b11-10+,17-13+/t18-,19-/m0/s1
InChIKeySAKWFEWDOBDSBS-DPBRMZRISA-N
XLogP4.83
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.61
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol?
The IUPAC name of (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol (CID 46197056) is (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol.
What is the SMILES notation for (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol?
The canonical SMILES for (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol is C=C[C@H](OCOC)[C@H](CC/C=C/C=C(\C)CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol?
The InChIKey is SAKWFEWDOBDSBS-DPBRMZRISA-N. The full InChI is InChI=1S/C20H38O4Si/c1-9-18(23-16-22-6)19(24-25(7,8)20(3,4)5)14-12-10-11-13-17(2)15-21/h9-11,13,18-19,21H,1,12,14-16H2,2-8H3/b11-10+,17-13+/t18-,19-/m0/s1.
What are the key properties of (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol?
(2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol has a molecular weight of 370.61 g/mol, XLogP of 4.83, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol is sourced from PubChem (CID 46197056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).