2-[(5aS,9aS)-6,6,9a-trimethyl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-2-yl]ethynyl-trimethylsilane

C21H34Si — CID 101413342

IUPAC2-[(5aS,9aS)-6,6,9a-trimethyl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-2-yl]ethynyl-trimethylsilane
SMILESCC1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)CC(C#C[Si](C)(C)C)C3
InChIInChI=1S/C21H34Si/c1-20(2)11-7-12-21(3)18-15-16(10-13-22(4,5)6)14-17(18)8-9-19(20)21/h16,19H,7-9,11-12,14-15H2,1-6H3/t16?,19-,21+/m0/s1
InChIKeyHMGUPEXWLNISNR-YRCPPYQGSA-N
MW314.59 g/mol
LogP6.20
Rot. Bonds

About 2-[(5aS,9aS)-6,6,9a-trimethyl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-2-yl]ethynyl-trimethylsilane

2-[(5aS,9aS)-6,6,9a-trimethyl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-2-yl]ethynyl-trimethylsilane (PubChem CID 101413342) has the molecular formula C21H34Si and a molecular weight of 314.59 g/mol. Its IUPAC name is 2-[(5aS,9aS)-6,6,9a-trimethyl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-2-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[(5aS,9aS)-6,6,9a-trimethyl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-2-yl]ethynyl-trimethylsilane
PubChem CID101413342
Molecular FormulaC21H34Si
Molecular Weight314.59 g/mol
Exact Mass314.24
IUPAC Name2-[(5aS,9aS)-6,6,9a-trimethyl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-2-yl]ethynyl-trimethylsilane
SMILESCC1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)CC(C#C[Si](C)(C)C)C3
InChIInChI=1S/C21H34Si/c1-20(2)11-7-12-21(3)18-15-16(10-13-22(4,5)6)14-17(18)8-9-19(20)21/h16,19H,7-9,11-12,14-15H2,1-6H3/t16?,19-,21+/m0/s1
InChIKeyHMGUPEXWLNISNR-YRCPPYQGSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.59
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Frequently Asked Questions

What is the IUPAC name of 2-[(5aS,9aS)-6,6,9a-trimethyl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-2-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[(5aS,9aS)-6,6,9a-trimethyl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-2-yl]ethynyl-trimethylsilane (CID 101413342) is 2-[(5aS,9aS)-6,6,9a-trimethyl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-2-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[(5aS,9aS)-6,6,9a-trimethyl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-2-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[(5aS,9aS)-6,6,9a-trimethyl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-2-yl]ethynyl-trimethylsilane is CC1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)CC(C#C[Si](C)(C)C)C3.
What is the InChIKey of 2-[(5aS,9aS)-6,6,9a-trimethyl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-2-yl]ethynyl-trimethylsilane?
The InChIKey is HMGUPEXWLNISNR-YRCPPYQGSA-N. The full InChI is InChI=1S/C21H34Si/c1-20(2)11-7-12-21(3)18-15-16(10-13-22(4,5)6)14-17(18)8-9-19(20)21/h16,19H,7-9,11-12,14-15H2,1-6H3/t16?,19-,21+/m0/s1.
What are the key properties of 2-[(5aS,9aS)-6,6,9a-trimethyl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-2-yl]ethynyl-trimethylsilane?
2-[(5aS,9aS)-6,6,9a-trimethyl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-2-yl]ethynyl-trimethylsilane has a molecular weight of 314.59 g/mol, XLogP of 6.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5aS,9aS)-6,6,9a-trimethyl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-2-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 101413342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).