[(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane

C15H26O4Si — CID 22831851

IUPAC[(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane
SMILESC#CC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H26O4Si/c1-9-10-11(19-20(7,8)14(2,3)4)12-13(16-10)18-15(5,6)17-12/h1,10-13H,2-8H3/t10?,11-,12+,13+/m0/s1
InChIKeyVLXWRNVXMDNGLF-FJAVPRTDSA-N
MW298.45 g/mol
LogP2.89
Rot. Bonds2

About [(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane

[(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 22831851) has the molecular formula C15H26O4Si and a molecular weight of 298.45 g/mol. Its IUPAC name is [(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane
PubChem CID22831851
Molecular FormulaC15H26O4Si
Molecular Weight298.45 g/mol
Exact Mass298.16
IUPAC Name[(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane
SMILESC#CC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H26O4Si/c1-9-10-11(19-20(7,8)14(2,3)4)12-13(16-10)18-15(5,6)17-12/h1,10-13H,2-8H3/t10?,11-,12+,13+/m0/s1
InChIKeyVLXWRNVXMDNGLF-FJAVPRTDSA-N
XLogP2.89
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

(1R,6R,9S)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 58479312
(1S,6S,9R)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 88893456
[(3aR,4S,5S,7S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-ethynyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 169294468
(1R)-1-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11782604
CID 10239533
CID 10239533
(1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,10-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-ol
CID 11057127
tert-butyl-[[(4S,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 11196521
(2S)-2-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]oxan-3-one
CID 11740880
(2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid
CID 11373064
(3aR,4R,5S,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-ol
CID 10787913
(3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
CID 10904185
[(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 10813158

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane (CID 22831851) is [(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane is C#CC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is VLXWRNVXMDNGLF-FJAVPRTDSA-N. The full InChI is InChI=1S/C15H26O4Si/c1-9-10-11(19-20(7,8)14(2,3)4)12-13(16-10)18-15(5,6)17-12/h1,10-13H,2-8H3/t10?,11-,12+,13+/m0/s1.
What are the key properties of [(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 298.45 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 22831851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).