(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-ol

C22H42O4Si — CID 10834724

IUPAC(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-ol
SMILESCCCCC[C@H](/C=C/[C@@H](O)/C=C/[C@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O4Si/c1-9-10-11-12-19(26-27(7,8)21(2,3)4)15-13-18(23)14-16-20-17-24-22(5,6)25-20/h13-16,18-20,23H,9-12,17H2,1-8H3/b15-13+,16-14+/t18-,19-,20+/m1/s1
InChIKeyXMLMNCPNVYMQCJ-HAXAVQFMSA-N
MW398.66 g/mol
LogP5.58
Rot. Bonds10

About (1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-ol

(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-ol (PubChem CID 10834724) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is (1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-ol.

Molecular Properties

Compound Name(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-ol
PubChem CID10834724
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Name(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-ol
SMILESCCCCC[C@H](/C=C/[C@@H](O)/C=C/[C@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O4Si/c1-9-10-11-12-19(26-27(7,8)21(2,3)4)15-13-18(23)14-16-20-17-24-22(5,6)25-20/h13-16,18-20,23H,9-12,17H2,1-8H3/b15-13+,16-14+/t18-,19-,20+/m1/s1
InChIKeyXMLMNCPNVYMQCJ-HAXAVQFMSA-N
XLogP5.58
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-methyl-1-[2-[(Z,5S)-5-tri(propan-2-yl)silyloxyhept-3-enyl]-1,3-dioxolan-2-yl]hept-5-en-2-ol
CID 5471932
[(2S,3E,5S,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-(2-trimethylsilylethoxymethoxy)trideca-3,6-dienyl] 2,2-dimethylpropanoate
CID 11455904
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-undec-4-en-6-ol (2)
CID 24864792
(2E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)nona-2,8-dien-1-ol
CID 46197055
(2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol
CID 46197056
(4s,5s,6r,2z)-6,7-Bis[(t-butyldimethyl-silyl)oxy]-4,5-(isopropylidenedioxy)hept-2-en-1-ol
CID 56600291
(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-ol
CID 71814732
(E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 134887319
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-undec-4-en-6-ol
CID 145927273
(E)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11779714
(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-en-1-ol
CID 101349439
(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]ethanol
CID 10426794

Frequently Asked Questions

What is the IUPAC name of (1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-ol?
The IUPAC name of (1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-ol (CID 10834724) is (1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-ol.
What is the SMILES notation for (1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-ol?
The canonical SMILES for (1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-ol is CCCCC[C@H](/C=C/[C@@H](O)/C=C/[C@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-ol?
The InChIKey is XMLMNCPNVYMQCJ-HAXAVQFMSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-9-10-11-12-19(26-27(7,8)21(2,3)4)15-13-18(23)14-16-20-17-24-22(5,6)25-20/h13-16,18-20,23H,9-12,17H2,1-8H3/b15-13+,16-14+/t18-,19-,20+/m1/s1.
What are the key properties of (1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-ol?
(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-ol has a molecular weight of 398.66 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-ol is sourced from PubChem (CID 10834724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).