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

C26H44O2Si — CID 10740655

IUPAC(2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,7-dien-5-yn-4-ol
SMILESCC1=CCCC(C)(C)C1C/C=C(\C)C(O)C#C/C(C)=C/CO[Si](C)(C)C(C)(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/h12,14,17,23-24,27H,11,15,18-19H2,1-10H3/b20-17+,22-14+
InChIKeyRNPAWRBWPGTGCM-UIIZNUQFSA-N
MW416.72 g/mol
LogP7.04
Rot. Bonds6

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

(2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,7-dien-5-yn-4-ol (PubChem CID 10740655) has the molecular formula C26H44O2Si and a molecular weight of 416.72 g/mol. Its IUPAC name is (2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,7-dien-5-yn-4-ol.

Molecular Properties

Compound Name(2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,7-dien-5-yn-4-ol
PubChem CID10740655
Molecular FormulaC26H44O2Si
Molecular Weight416.72 g/mol
Exact Mass416.31
IUPAC Name(2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,7-dien-5-yn-4-ol
SMILESCC1=CCCC(C)(C)C1C/C=C(\C)C(O)C#C/C(C)=C/CO[Si](C)(C)C(C)(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/h12,14,17,23-24,27H,11,15,18-19H2,1-10H3/b20-17+,22-14+
InChIKeyRNPAWRBWPGTGCM-UIIZNUQFSA-N
XLogP7.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.72
LogP ≤ 57.04
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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Related Compounds

(2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol
CID 10884234
(E,3R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol
CID 11633537
(E,3R,4R,7R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol
CID 11698150
(1R,6R)-5,5,6-trimethyl-3-(4-trimethylsilylbut-3-ynyl)cyclohex-2-en-1-ol
CID 14221277
3-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 15489655
(2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]pent-4-yne-1,2-diol
CID 134942753
(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,6-tetramethylhept-2-en-1-ol
CID 134952069
(2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol
CID 135068230
(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-4,4,7-trimethylcycloundeca-2,6-dien-10-yn-1-ol
CID 135068695
(2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]-5-trimethylsilylpent-4-yne-1,2-diol
CID 135069827
(4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol
CID 11056381
(2Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol;ethane;2-methylpropane
CID 142518824

Frequently Asked Questions

What is the IUPAC name of (2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,7-dien-5-yn-4-ol?
The IUPAC name of (2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,7-dien-5-yn-4-ol (CID 10740655) is (2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,7-dien-5-yn-4-ol.
What is the SMILES notation for (2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,7-dien-5-yn-4-ol?
The canonical SMILES for (2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,7-dien-5-yn-4-ol is CC1=CCCC(C)(C)C1C/C=C(\C)C(O)C#C/C(C)=C/CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,7-dien-5-yn-4-ol?
The InChIKey is RNPAWRBWPGTGCM-UIIZNUQFSA-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/h12,14,17,23-24,27H,11,15,18-19H2,1-10H3/b20-17+,22-14+.
What are the key properties of (2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,7-dien-5-yn-4-ol?
(2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,7-dien-5-yn-4-ol has a molecular weight of 416.72 g/mol, XLogP of 7.04, 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-3,7-dimethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,7-dien-5-yn-4-ol is sourced from PubChem (CID 10740655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).