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

C13H19LiO2Si — CID 134965765

IUPAClithium [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane
SMILES[C-]#CC1=C[C@H]([Si](C)(C)C)[C@H]2OC(C)(C)O[C@@H]12.[Li+]
InChIInChI=1S/C13H19O2Si.Li/c1-7-9-8-10(16(4,5)6)12-11(9)14-13(2,3)15-12;/h8,10-12H,2-6H3;/q-1;+1/t10-,11-,12+;/m0./s1
InChIKeyDZZSWCIIMPKRAK-AHBISNNASA-N
MW242.32 g/mol
LogP-0.25
Rot. Bonds1

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

lithium [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane (PubChem CID 134965765) has the molecular formula C13H19LiO2Si and a molecular weight of 242.32 g/mol. Its IUPAC name is lithium [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane.

Molecular Properties

Compound Namelithium [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane
PubChem CID134965765
Molecular FormulaC13H19LiO2Si
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Namelithium [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane
SMILES[C-]#CC1=C[C@H]([Si](C)(C)C)[C@H]2OC(C)(C)O[C@@H]12.[Li+]
InChIInChI=1S/C13H19O2Si.Li/c1-7-9-8-10(16(4,5)6)12-11(9)14-13(2,3)15-12;/h8,10-12H,2-6H3;/q-1;+1/t10-,11-,12+;/m0./s1
InChIKeyDZZSWCIIMPKRAK-AHBISNNASA-N
XLogP-0.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane?
The IUPAC name of lithium [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane (CID 134965765) is lithium [(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 lithium [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane?
The canonical SMILES for lithium [(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.[Li+].
What is the InChIKey of lithium [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane?
The InChIKey is DZZSWCIIMPKRAK-AHBISNNASA-N. The full InChI is InChI=1S/C13H19O2Si.Li/c1-7-9-8-10(16(4,5)6)12-11(9)14-13(2,3)15-12;/h8,10-12H,2-6H3;/q-1;+1/t10-,11-,12+;/m0./s1.
What are the key properties of lithium [(3aS,6S,6aS)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-trimethylsilane?
lithium [(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 242.32 g/mol, XLogP of -0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [(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 134965765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).