2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]ethynyl-trimethylsilane

C14H20O2Si — CID 12062324

IUPAC2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]ethynyl-trimethylsilane
SMILESCC1(C)O[C@H]2C=CC=C(C#C[Si](C)(C)C)[C@H]2O1
InChIInChI=1S/C14H20O2Si/c1-14(2)15-12-8-6-7-11(13(12)16-14)9-10-17(3,4)5/h6-8,12-13H,1-5H3/t12-,13+/m0/s1
InChIKeySXVUCUORJKWLRM-QWHCGFSZSA-N
MW248.40 g/mol
LogP2.88
Rot. Bonds

About 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]ethynyl-trimethylsilane

2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]ethynyl-trimethylsilane (PubChem CID 12062324) has the molecular formula C14H20O2Si and a molecular weight of 248.40 g/mol. Its IUPAC name is 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]ethynyl-trimethylsilane
PubChem CID12062324
Molecular FormulaC14H20O2Si
Molecular Weight248.40 g/mol
Exact Mass248.12
IUPAC Name2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]ethynyl-trimethylsilane
SMILESCC1(C)O[C@H]2C=CC=C(C#C[Si](C)(C)C)[C@H]2O1
InChIInChI=1S/C14H20O2Si/c1-14(2)15-12-8-6-7-11(13(12)16-14)9-10-17(3,4)5/h6-8,12-13H,1-5H3/t12-,13+/m0/s1
InChIKeySXVUCUORJKWLRM-QWHCGFSZSA-N
XLogP2.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.40
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]ethynyl-trimethylsilane (CID 12062324) is 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]ethynyl-trimethylsilane is CC1(C)O[C@H]2C=CC=C(C#C[Si](C)(C)C)[C@H]2O1.
What is the InChIKey of 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]ethynyl-trimethylsilane?
The InChIKey is SXVUCUORJKWLRM-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H20O2Si/c1-14(2)15-12-8-6-7-11(13(12)16-14)9-10-17(3,4)5/h6-8,12-13H,1-5H3/t12-,13+/m0/s1.
What are the key properties of 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]ethynyl-trimethylsilane?
2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]ethynyl-trimethylsilane has a molecular weight of 248.40 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 12062324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).