2-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]ethynyl-trimethylsilane

C15H22O2Si — CID 102324826

IUPAC2-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]ethynyl-trimethylsilane
SMILESCO[C@@H]1C(C#C[Si](C)(C)C)=C[C@]2(C)C=C[C@@]1(C)O2
InChIInChI=1S/C15H22O2Si/c1-14-8-9-15(2,17-14)13(16-3)12(11-14)7-10-18(4,5)6/h8-9,11,13H,1-6H3/t13-,14+,15-/m1/s1
InChIKeyQQBKACJAPATIQZ-QLFBSQMISA-N
MW262.42 g/mol
LogP2.93
Rot. Bonds1

About 2-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]ethynyl-trimethylsilane

2-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]ethynyl-trimethylsilane (PubChem CID 102324826) has the molecular formula C15H22O2Si and a molecular weight of 262.42 g/mol. Its IUPAC name is 2-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]ethynyl-trimethylsilane
PubChem CID102324826
Molecular FormulaC15H22O2Si
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name2-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]ethynyl-trimethylsilane
SMILESCO[C@@H]1C(C#C[Si](C)(C)C)=C[C@]2(C)C=C[C@@]1(C)O2
InChIInChI=1S/C15H22O2Si/c1-14-8-9-15(2,17-14)13(16-3)12(11-14)7-10-18(4,5)6/h8-9,11,13H,1-6H3/t13-,14+,15-/m1/s1
InChIKeyQQBKACJAPATIQZ-QLFBSQMISA-N
XLogP2.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-5-but-3-enyl-3,5-dimethyl-2H-furan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 134931804
2-[1-[2-(2-Methoxyethoxy)ethoxy]-3,5-dimethylcyclohexa-2,4-dien-1-yl]ethynyl-tri(propan-2-yl)silane
CID 68656082
4-[(2S,3S,6R)-3,6-dimethyl-3,6-dihydro-2H-pyran-2-yl]but-1-ynyl-trimethylsilane
CID 102011452
3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-yn-1-ol
CID 102324827

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]ethynyl-trimethylsilane (CID 102324826) is 2-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]ethynyl-trimethylsilane is CO[C@@H]1C(C#C[Si](C)(C)C)=C[C@]2(C)C=C[C@@]1(C)O2.
What is the InChIKey of 2-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]ethynyl-trimethylsilane?
The InChIKey is QQBKACJAPATIQZ-QLFBSQMISA-N. The full InChI is InChI=1S/C15H22O2Si/c1-14-8-9-15(2,17-14)13(16-3)12(11-14)7-10-18(4,5)6/h8-9,11,13H,1-6H3/t13-,14+,15-/m1/s1.
What are the key properties of 2-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]ethynyl-trimethylsilane?
2-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]ethynyl-trimethylsilane has a molecular weight of 262.42 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 102324826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).