[(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane

C13H20O2Si — CID 71623383

IUPAC[(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane
SMILESC#CC1=C[C@H]([Si](C)(C)C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H20O2Si/c1-7-9-8-10(16(4,5)6)12-11(9)14-13(2,3)15-12/h1,8,10-12H,2-6H3/t10-,11-,12+/m0/s1
InChIKeyXOXKUMYIIKQEAK-SDDRHHMPSA-N
MW236.39 g/mol
LogP2.79
Rot. Bonds1

About [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane

[(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane (PubChem CID 71623383) has the molecular formula C13H20O2Si and a molecular weight of 236.39 g/mol. Its IUPAC name is [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane.

Molecular Properties

Compound Name[(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane
PubChem CID71623383
Molecular FormulaC13H20O2Si
Molecular Weight236.39 g/mol
Exact Mass236.12
IUPAC Name[(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane
SMILESC#CC1=C[C@H]([Si](C)(C)C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H20O2Si/c1-7-9-8-10(16(4,5)6)12-11(9)14-13(2,3)15-12/h1,8,10-12H,2-6H3/t10-,11-,12+/m0/s1
InChIKeyXOXKUMYIIKQEAK-SDDRHHMPSA-N
XLogP2.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dioxaspiro[4.4]non-8-en-9-ylmethyl(trimethyl)silane
CID 15134696
tert-butyl-[(Z)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-trimethylsilylhex-3-en-1,5-diynyl]-dimethylsilane
CID 15605685
[(3aR,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-3a-yl]methoxy-tert-butyl-dimethylsilane
CID 134833055
tert-butyl-[(E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-en-1,5-diynyl]-dimethylsilane
CID 134833385
lithium [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane
CID 134965765
[(3aR,6R,6aR)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane
CID 173739769
[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-1-ynyl]-trimethylsilane
CID 10014458
[(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-1-ynyl]-trimethylsilane
CID 10105645
[(3aS,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-tert-butyl-dimethylsilane
CID 10754547
(4S)-2,2-dimethyl-4-[(Z)-oct-3-en-7-yn-3-yl]-1,3-dioxolane
CID 11117272
2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]ethynyl-trimethylsilane
CID 12062324
tert-butyl-[(Z)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-en-1,5-diynyl]-dimethylsilane
CID 15605686

Frequently Asked Questions

What is the IUPAC name of [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane?
The IUPAC name of [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane (CID 71623383) is [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane.
What is the SMILES notation for [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane?
The canonical SMILES for [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane is C#CC1=C[C@H]([Si](C)(C)C)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane?
The InChIKey is XOXKUMYIIKQEAK-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H20O2Si/c1-7-9-8-10(16(4,5)6)12-11(9)14-13(2,3)15-12/h1,8,10-12H,2-6H3/t10-,11-,12+/m0/s1.
What are the key properties of [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane?
[(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane has a molecular weight of 236.39 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane is sourced from PubChem (CID 71623383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).