(3E,5S,6S,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-1-ol

C22H40O2Si — CID 135014004

IUPAC(3E,5S,6S,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-1-ol
SMILESC=C/C(C)=C\C(C)=C/[C@H](C)[C@@H](/C=C(\C)CCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O2Si/c1-11-17(2)14-19(4)15-20(5)21(16-18(3)12-13-23)24-25(9,10)22(6,7)8/h11,14-16,20-21,23H,1,12-13H2,2-10H3/b17-14-,18-16+,19-15-/t20-,21+/m0/s1
InChIKeyVGBNYZJFGDFIOR-IUSUBDQTSA-N
MW364.65 g/mol
LogP6.42
Rot. Bonds9

About (3E,5S,6S,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-1-ol

(3E,5S,6S,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-1-ol (PubChem CID 135014004) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is (3E,5S,6S,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-1-ol.

Molecular Properties

Compound Name(3E,5S,6S,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-1-ol
PubChem CID135014004
Molecular FormulaC22H40O2Si
Molecular Weight364.65 g/mol
Exact Mass364.28
IUPAC Name(3E,5S,6S,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-1-ol
SMILESC=C/C(C)=C\C(C)=C/[C@H](C)[C@@H](/C=C(\C)CCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O2Si/c1-11-17(2)14-19(4)15-20(5)21(16-18(3)12-13-23)24-25(9,10)22(6,7)8/h11,14-16,20-21,23H,1,12-13H2,2-10H3/b17-14-,18-16+,19-15-/t20-,21+/m0/s1
InChIKeyVGBNYZJFGDFIOR-IUSUBDQTSA-N
XLogP6.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.65
LogP ≤ 56.42
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(9s,5z,7e)-9-t-Butyldimethylsilyloxy-5,7-decadienol
CID 129706267
(9s,5e,7e)-9-t-Butyldimethylsilyloxy-5,7-decadienol
CID 129706328
(Z,2R,3S)-3-methyl-1-tri(propan-2-yl)silyloxyhex-4-en-2-ol
CID 10968145
(2E,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-ol
CID 11098093
(3S,4S,5Z,8R)-6-[tert-butyl(dimethyl)silyl]-3-methylundeca-1,5-diene-4,8-diol
CID 11209176
(4E,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnona-4,7-dien-3-ol
CID 11381004
[(2S,3Z,5E,7R,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2-methylundeca-3,5,9-trienoxy]-triethylsilane
CID 11731540
(E,2R,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-3-ene-1,5-diol
CID 14525995
(3R,4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-ol
CID 23726370
(3E,5S,6S,7Z,9Z)-1-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-5-ol
CID 46180291
(2E,4Z,6Z,8S,9S,10E)-13-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10-tetraene-1,9-diol
CID 46180292
(2R,3S,4E,6R,7S,8Z)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-ol
CID 49836104

Frequently Asked Questions

What is the IUPAC name of (3E,5S,6S,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-1-ol?
The IUPAC name of (3E,5S,6S,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-1-ol (CID 135014004) is (3E,5S,6S,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-1-ol.
What is the SMILES notation for (3E,5S,6S,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-1-ol?
The canonical SMILES for (3E,5S,6S,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-1-ol is C=C/C(C)=C\C(C)=C/[C@H](C)[C@@H](/C=C(\C)CCO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3E,5S,6S,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-1-ol?
The InChIKey is VGBNYZJFGDFIOR-IUSUBDQTSA-N. The full InChI is InChI=1S/C22H40O2Si/c1-11-17(2)14-19(4)15-20(5)21(16-18(3)12-13-23)24-25(9,10)22(6,7)8/h11,14-16,20-21,23H,1,12-13H2,2-10H3/b17-14-,18-16+,19-15-/t20-,21+/m0/s1.
What are the key properties of (3E,5S,6S,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-1-ol?
(3E,5S,6S,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-1-ol has a molecular weight of 364.65 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,6S,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-1-ol is sourced from PubChem (CID 135014004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).