tert-butyl-dimethyl-[(2S,6S,7E,10S,11S,12E)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-1-pent-4-ynoxy-10,11-bis(triethylsilyloxy)trideca-7,12-dien-6-yl]oxysilane

C44H82O5Si3 — CID 101489056

IUPACtert-butyl-dimethyl-[(2S,6S,7E,10S,11S,12E)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-1-pent-4-ynoxy-10,11-bis(triethylsilyloxy)trideca-7,12-dien-6-yl]oxysilane
SMILESC#CCCCOC[C@@H](C)CC(=C)C[C@@H](/C=C/C[C@H](O[Si](CC)(CC)CC)[C@H](/C=C/[C@@H]1CC(C)=CCO1)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C44H82O5Si3/c1-16-23-24-31-45-36-39(10)33-38(9)35-41(47-50(14,15)44(11,12)13)26-25-27-42(48-51(17-2,18-3)19-4)43(49-52(20-5,21-6)22-7)29-28-40-34-37(8)30-32-46-40/h1,25-26,28-30,39-43H,9,17-24,27,31-36H2,2-8,10-15H3/b26-25+,29-28+/t39-,40+,41+,42-,43-/m0/s1
InChIKeyQUJGKLXXOAZBDQ-CESGWDAZSA-N
MW775.39 g/mol
LogP12.80
Rot. Bonds27

About tert-butyl-dimethyl-[(2S,6S,7E,10S,11S,12E)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-1-pent-4-ynoxy-10,11-bis(triethylsilyloxy)trideca-7,12-dien-6-yl]oxysilane

tert-butyl-dimethyl-[(2S,6S,7E,10S,11S,12E)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-1-pent-4-ynoxy-10,11-bis(triethylsilyloxy)trideca-7,12-dien-6-yl]oxysilane (PubChem CID 101489056) has the molecular formula C44H82O5Si3 and a molecular weight of 775.39 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(2S,6S,7E,10S,11S,12E)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-1-pent-4-ynoxy-10,11-bis(triethylsilyloxy)trideca-7,12-dien-6-yl]oxysilane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(2S,6S,7E,10S,11S,12E)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-1-pent-4-ynoxy-10,11-bis(triethylsilyloxy)trideca-7,12-dien-6-yl]oxysilane
PubChem CID101489056
Molecular FormulaC44H82O5Si3
Molecular Weight775.39 g/mol
Exact Mass774.55
IUPAC Nametert-butyl-dimethyl-[(2S,6S,7E,10S,11S,12E)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-1-pent-4-ynoxy-10,11-bis(triethylsilyloxy)trideca-7,12-dien-6-yl]oxysilane
SMILESC#CCCCOC[C@@H](C)CC(=C)C[C@@H](/C=C/C[C@H](O[Si](CC)(CC)CC)[C@H](/C=C/[C@@H]1CC(C)=CCO1)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C44H82O5Si3/c1-16-23-24-31-45-36-39(10)33-38(9)35-41(47-50(14,15)44(11,12)13)26-25-27-42(48-51(17-2,18-3)19-4)43(49-52(20-5,21-6)22-7)29-28-40-34-37(8)30-32-46-40/h1,25-26,28-30,39-43H,9,17-24,27,31-36H2,2-8,10-15H3/b26-25+,29-28+/t39-,40+,41+,42-,43-/m0/s1
InChIKeyQUJGKLXXOAZBDQ-CESGWDAZSA-N
XLogP12.80
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.39
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl-dimethyl-[(2S,6S,7E,10S,11S,12E)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-1-pent-4-ynoxy-10,11-bis(triethylsilyloxy)trideca-7,12-dien-6-yl]oxysilane with MolForge

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Related Compounds

carbon monoxide;[1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium
CID 166443979
(1R,7S,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59026936
(1E,3S,4R,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol
CID 59027005
(1R,7S,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59027076
(1R,7S,9E,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59280801
(1R,7S,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59280822
(1E,3R,4R,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol
CID 59280827
(2S,6S,7E,10S,11R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]trideca-7,12-dien-6-ol
CID 59806062
3-[(2R,6R)-2-[(2S,6S,7E,10S,11S)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]prop-1-ynyl-trimethylsilane
CID 59806075
11-[tert-butyl(dimethyl)silyl]oxy-7-[1-methoxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 72493498
11-[tert-butyl(dimethyl)silyl]oxy-7-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 73091249
(9Z)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-methoxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 87544433

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(2S,6S,7E,10S,11S,12E)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-1-pent-4-ynoxy-10,11-bis(triethylsilyloxy)trideca-7,12-dien-6-yl]oxysilane?
The IUPAC name of tert-butyl-dimethyl-[(2S,6S,7E,10S,11S,12E)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-1-pent-4-ynoxy-10,11-bis(triethylsilyloxy)trideca-7,12-dien-6-yl]oxysilane (CID 101489056) is tert-butyl-dimethyl-[(2S,6S,7E,10S,11S,12E)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-1-pent-4-ynoxy-10,11-bis(triethylsilyloxy)trideca-7,12-dien-6-yl]oxysilane.
What is the SMILES notation for tert-butyl-dimethyl-[(2S,6S,7E,10S,11S,12E)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-1-pent-4-ynoxy-10,11-bis(triethylsilyloxy)trideca-7,12-dien-6-yl]oxysilane?
The canonical SMILES for tert-butyl-dimethyl-[(2S,6S,7E,10S,11S,12E)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-1-pent-4-ynoxy-10,11-bis(triethylsilyloxy)trideca-7,12-dien-6-yl]oxysilane is C#CCCCOC[C@@H](C)CC(=C)C[C@@H](/C=C/C[C@H](O[Si](CC)(CC)CC)[C@H](/C=C/[C@@H]1CC(C)=CCO1)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-dimethyl-[(2S,6S,7E,10S,11S,12E)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-1-pent-4-ynoxy-10,11-bis(triethylsilyloxy)trideca-7,12-dien-6-yl]oxysilane?
The InChIKey is QUJGKLXXOAZBDQ-CESGWDAZSA-N. The full InChI is InChI=1S/C44H82O5Si3/c1-16-23-24-31-45-36-39(10)33-38(9)35-41(47-50(14,15)44(11,12)13)26-25-27-42(48-51(17-2,18-3)19-4)43(49-52(20-5,21-6)22-7)29-28-40-34-37(8)30-32-46-40/h1,25-26,28-30,39-43H,9,17-24,27,31-36H2,2-8,10-15H3/b26-25+,29-28+/t39-,40+,41+,42-,43-/m0/s1.
What are the key properties of tert-butyl-dimethyl-[(2S,6S,7E,10S,11S,12E)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-1-pent-4-ynoxy-10,11-bis(triethylsilyloxy)trideca-7,12-dien-6-yl]oxysilane?
tert-butyl-dimethyl-[(2S,6S,7E,10S,11S,12E)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-1-pent-4-ynoxy-10,11-bis(triethylsilyloxy)trideca-7,12-dien-6-yl]oxysilane has a molecular weight of 775.39 g/mol, XLogP of 12.80, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(2S,6S,7E,10S,11S,12E)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-1-pent-4-ynoxy-10,11-bis(triethylsilyloxy)trideca-7,12-dien-6-yl]oxysilane is sourced from PubChem (CID 101489056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).