triethyl-[[(1S,2R,5R,6R)-3-(3-methylbut-3-en-1-ynyl)-5-tri(propan-2-yl)silyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy]silane

C26H46O3Si2 — CID 135067652

IUPACtriethyl-[[(1S,2R,5R,6R)-3-(3-methylbut-3-en-1-ynyl)-5-tri(propan-2-yl)silyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy]silane
SMILESC=C(C)C#CC1=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O[C@@H]2[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C26H46O3Si2/c1-12-30(13-2,14-3)29-24-22(16-15-18(4)5)17-23(25-26(24)27-25)28-31(19(6)7,20(8)9)21(10)11/h17,19-21,23-26H,4,12-14H2,1-3,5-11H3/t23-,24-,25+,26-/m1/s1
InChIKeyROHZSMNPSLKLAQ-FXSWLTOZSA-N
MW462.82 g/mol
LogP7.22
Rot. Bonds10

About triethyl-[[(1S,2R,5R,6R)-3-(3-methylbut-3-en-1-ynyl)-5-tri(propan-2-yl)silyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy]silane

triethyl-[[(1S,2R,5R,6R)-3-(3-methylbut-3-en-1-ynyl)-5-tri(propan-2-yl)silyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy]silane (PubChem CID 135067652) has the molecular formula C26H46O3Si2 and a molecular weight of 462.82 g/mol. Its IUPAC name is triethyl-[[(1S,2R,5R,6R)-3-(3-methylbut-3-en-1-ynyl)-5-tri(propan-2-yl)silyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy]silane.

Molecular Properties

Compound Nametriethyl-[[(1S,2R,5R,6R)-3-(3-methylbut-3-en-1-ynyl)-5-tri(propan-2-yl)silyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy]silane
PubChem CID135067652
Molecular FormulaC26H46O3Si2
Molecular Weight462.82 g/mol
Exact Mass462.30
IUPAC Nametriethyl-[[(1S,2R,5R,6R)-3-(3-methylbut-3-en-1-ynyl)-5-tri(propan-2-yl)silyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy]silane
SMILESC=C(C)C#CC1=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O[C@@H]2[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C26H46O3Si2/c1-12-30(13-2,14-3)29-24-22(16-15-18(4)5)17-23(25-26(24)27-25)28-31(19(6)7,20(8)9)21(10)11/h17,19-21,23-26H,4,12-14H2,1-3,5-11H3/t23-,24-,25+,26-/m1/s1
InChIKeyROHZSMNPSLKLAQ-FXSWLTOZSA-N
XLogP7.22
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.82
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,5S,6S)-4-(3-methylbut-3-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 25210044
[(1S,2R,5R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 25210045
[(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 135060833
[(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 135063513
[(1S,2R,5R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 135064821
[(1S,2R,5S,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 135067651
tert-butyl-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynylcyclohex-2-en-1-yl]oxy-dimethylsilane
CID 10499170
tert-butyl-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynylcyclohex-2-en-1-yl]oxy-dimethylsilane
CID 10690290
(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol
CID 10861692
(1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol
CID 11023186
tert-butyl-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynylcyclohex-2-en-1-yl]oxy-dimethylsilane
CID 11024969
tert-butyl-dimethyl-[[(1R,2R,5R)-4-(2-trimethylsilylethynyl)-6-oxabicyclo[3.1.0]hex-3-en-2-yl]oxy]silane
CID 11055960

Frequently Asked Questions

What is the IUPAC name of triethyl-[[(1S,2R,5R,6R)-3-(3-methylbut-3-en-1-ynyl)-5-tri(propan-2-yl)silyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy]silane?
The IUPAC name of triethyl-[[(1S,2R,5R,6R)-3-(3-methylbut-3-en-1-ynyl)-5-tri(propan-2-yl)silyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy]silane (CID 135067652) is triethyl-[[(1S,2R,5R,6R)-3-(3-methylbut-3-en-1-ynyl)-5-tri(propan-2-yl)silyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy]silane.
What is the SMILES notation for triethyl-[[(1S,2R,5R,6R)-3-(3-methylbut-3-en-1-ynyl)-5-tri(propan-2-yl)silyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy]silane?
The canonical SMILES for triethyl-[[(1S,2R,5R,6R)-3-(3-methylbut-3-en-1-ynyl)-5-tri(propan-2-yl)silyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy]silane is C=C(C)C#CC1=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O[C@@H]2[C@@H]1O[Si](CC)(CC)CC.
What is the InChIKey of triethyl-[[(1S,2R,5R,6R)-3-(3-methylbut-3-en-1-ynyl)-5-tri(propan-2-yl)silyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy]silane?
The InChIKey is ROHZSMNPSLKLAQ-FXSWLTOZSA-N. The full InChI is InChI=1S/C26H46O3Si2/c1-12-30(13-2,14-3)29-24-22(16-15-18(4)5)17-23(25-26(24)27-25)28-31(19(6)7,20(8)9)21(10)11/h17,19-21,23-26H,4,12-14H2,1-3,5-11H3/t23-,24-,25+,26-/m1/s1.
What are the key properties of triethyl-[[(1S,2R,5R,6R)-3-(3-methylbut-3-en-1-ynyl)-5-tri(propan-2-yl)silyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy]silane?
triethyl-[[(1S,2R,5R,6R)-3-(3-methylbut-3-en-1-ynyl)-5-tri(propan-2-yl)silyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy]silane has a molecular weight of 462.82 g/mol, XLogP of 7.22, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[[(1S,2R,5R,6R)-3-(3-methylbut-3-en-1-ynyl)-5-tri(propan-2-yl)silyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy]silane is sourced from PubChem (CID 135067652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).