(2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterio-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol

C26H44O2Si — CID 10574074

IUPAC(2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterio-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol
SMILES[2H]C([2H])(/C=C(\C)C(O)C#C/C(C)=C/CO[Si](C)(C)C(C)(C)C)C1=C(C)CCCC1(C)C
InChIInChI=1S/C26H44O2Si/c1-20(17-19-28-29(9,10)25(4,5)6)13-16-24(27)22(3)14-15-23-21(2)12-11-18-26(23,7)8/h14,17,24,27H,11-12,15,18-19H2,1-10H3/b20-17+,22-14+/i15D2
InChIKeyAPFGZZYTYZYNFW-WNPWZNPPSA-N
MW418.73 g/mol
LogP7.18
Rot. Bonds6

About (2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterio-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol

(2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterio-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol (PubChem CID 10574074) has the molecular formula C26H44O2Si and a molecular weight of 418.73 g/mol. Its IUPAC name is (2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterio-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol.

Molecular Properties

Compound Name(2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterio-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol
PubChem CID10574074
Molecular FormulaC26H44O2Si
Molecular Weight418.73 g/mol
Exact Mass418.32
IUPAC Name(2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterio-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol
SMILES[2H]C([2H])(/C=C(\C)C(O)C#C/C(C)=C/CO[Si](C)(C)C(C)(C)C)C1=C(C)CCCC1(C)C
InChIInChI=1S/C26H44O2Si/c1-20(17-19-28-29(9,10)25(4,5)6)13-16-24(27)22(3)14-15-23-21(2)12-11-18-26(23,7)8/h14,17,24,27H,11-12,15,18-19H2,1-10H3/b20-17+,22-14+/i15D2
InChIKeyAPFGZZYTYZYNFW-WNPWZNPPSA-N
XLogP7.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.73
LogP ≤ 57.18
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterio-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol?
The IUPAC name of (2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterio-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol (CID 10574074) is (2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterio-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol.
What is the SMILES notation for (2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterio-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol?
The canonical SMILES for (2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterio-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol is [2H]C([2H])(/C=C(\C)C(O)C#C/C(C)=C/CO[Si](C)(C)C(C)(C)C)C1=C(C)CCCC1(C)C.
What is the InChIKey of (2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterio-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol?
The InChIKey is APFGZZYTYZYNFW-WNPWZNPPSA-N. The full InChI is InChI=1S/C26H44O2Si/c1-20(17-19-28-29(9,10)25(4,5)6)13-16-24(27)22(3)14-15-23-21(2)12-11-18-26(23,7)8/h14,17,24,27H,11-12,15,18-19H2,1-10H3/b20-17+,22-14+/i15D2.
What are the key properties of (2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterio-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol?
(2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterio-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol has a molecular weight of 418.73 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterio-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol is sourced from PubChem (CID 10574074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).