tert-butyl-[(2R,5Z,9S,10S,14S)-2-methoxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-9-yl]oxy-dimethylsilane

C26H36O4Si — CID 10026281

IUPACtert-butyl-[(2R,5Z,9S,10S,14S)-2-methoxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-9-yl]oxy-dimethylsilane
SMILESCO[C@H]1C#C/C=C\C#C[C@@]2(O[Si](C)(C)C(C)(C)C)CC1=C[C@@H]1OC3(CCCCC3)O[C@@H]12
InChIInChI=1S/C26H36O4Si/c1-24(2,3)31(5,6)30-25-15-11-8-7-10-14-21(27-4)20(19-25)18-22-23(25)29-26(28-22)16-12-9-13-17-26/h7-8,18,21-23H,9,12-13,16-17,19H2,1-6H3/b8-7-/t21-,22-,23-,25+/m0/s1
InChIKeyOPLDLQSQLYBPQI-WGDXCYAMSA-N
MW440.66 g/mol
LogP5.11
Rot. Bonds3

About tert-butyl-[(2R,5Z,9S,10S,14S)-2-methoxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-9-yl]oxy-dimethylsilane

tert-butyl-[(2R,5Z,9S,10S,14S)-2-methoxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-9-yl]oxy-dimethylsilane (PubChem CID 10026281) has the molecular formula C26H36O4Si and a molecular weight of 440.66 g/mol. Its IUPAC name is tert-butyl-[(2R,5Z,9S,10S,14S)-2-methoxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-9-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,5Z,9S,10S,14S)-2-methoxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-9-yl]oxy-dimethylsilane
PubChem CID10026281
Molecular FormulaC26H36O4Si
Molecular Weight440.66 g/mol
Exact Mass440.24
IUPAC Nametert-butyl-[(2R,5Z,9S,10S,14S)-2-methoxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-9-yl]oxy-dimethylsilane
SMILESCO[C@H]1C#C/C=C\C#C[C@@]2(O[Si](C)(C)C(C)(C)C)CC1=C[C@@H]1OC3(CCCCC3)O[C@@H]12
InChIInChI=1S/C26H36O4Si/c1-24(2,3)31(5,6)30-25-15-11-8-7-10-14-21(27-4)20(19-25)18-22-23(25)29-26(28-22)16-12-9-13-17-26/h7-8,18,21-23H,9,12-13,16-17,19H2,1-6H3/b8-7-/t21-,22-,23-,25+/m0/s1
InChIKeyOPLDLQSQLYBPQI-WGDXCYAMSA-N
XLogP5.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.66
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol
CID 10002600
[(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol
CID 10051726
(2S,5Z,9R,10R,14R)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol
CID 10093988
[(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol
CID 10323728
[(3aS,4R,7aS)-6-(methoxymethoxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane
CID 11101394
[(3aS,4R,7aS)-6-(2-methoxyethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane
CID 100926773
(3aS,4R,7S,7aS)-5-(2-methoxyethyl)-7-(2-trimethylsilylethynyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4,7-diol
CID 100926781
tert-butyl-[[(1S,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane
CID 101154494
tert-butyl-[[(1R,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane
CID 101154497
tert-butyl-dimethyl-[[(1R,2S,5E,12R)-9-methyl-12-[(2-methyl-1,3-dioxolan-2-yl)methyl]-13-oxatricyclo[7.4.1.01,12]tetradeca-5,10-dien-3,7-diyn-2-yl]oxy]silane
CID 177521280

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,5Z,9S,10S,14S)-2-methoxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-9-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2R,5Z,9S,10S,14S)-2-methoxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-9-yl]oxy-dimethylsilane (CID 10026281) is tert-butyl-[(2R,5Z,9S,10S,14S)-2-methoxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-9-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R,5Z,9S,10S,14S)-2-methoxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-9-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R,5Z,9S,10S,14S)-2-methoxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-9-yl]oxy-dimethylsilane is CO[C@H]1C#C/C=C\C#C[C@@]2(O[Si](C)(C)C(C)(C)C)CC1=C[C@@H]1OC3(CCCCC3)O[C@@H]12.
What is the InChIKey of tert-butyl-[(2R,5Z,9S,10S,14S)-2-methoxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-9-yl]oxy-dimethylsilane?
The InChIKey is OPLDLQSQLYBPQI-WGDXCYAMSA-N. The full InChI is InChI=1S/C26H36O4Si/c1-24(2,3)31(5,6)30-25-15-11-8-7-10-14-21(27-4)20(19-25)18-22-23(25)29-26(28-22)16-12-9-13-17-26/h7-8,18,21-23H,9,12-13,16-17,19H2,1-6H3/b8-7-/t21-,22-,23-,25+/m0/s1.
What are the key properties of tert-butyl-[(2R,5Z,9S,10S,14S)-2-methoxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-9-yl]oxy-dimethylsilane?
tert-butyl-[(2R,5Z,9S,10S,14S)-2-methoxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-9-yl]oxy-dimethylsilane has a molecular weight of 440.66 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,5Z,9S,10S,14S)-2-methoxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-9-yl]oxy-dimethylsilane is sourced from PubChem (CID 10026281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).