2-[(1S,2S,4aS)-1-methyl-2-propan-2-yl-1-propyl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane

C22H38Si — CID 58388229

IUPAC2-[(1S,2S,4aS)-1-methyl-2-propan-2-yl-1-propyl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane
SMILESCCC[C@]1(C)C2=CCCC[C@]2(C#C[Si](C)(C)C)CC[C@H]1C(C)C
InChIInChI=1S/C22H38Si/c1-8-13-21(4)19(18(2)3)12-15-22(16-17-23(5,6)7)14-10-9-11-20(21)22/h11,18-19H,8-10,12-15H2,1-7H3/t19-,21-,22+/m0/s1
InChIKeyNSSPHWBUHFFKMZ-ILWGZMRPSA-N
MW330.63 g/mol
LogP6.84
Rot. Bonds3

About 2-[(1S,2S,4aS)-1-methyl-2-propan-2-yl-1-propyl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane

2-[(1S,2S,4aS)-1-methyl-2-propan-2-yl-1-propyl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane (PubChem CID 58388229) has the molecular formula C22H38Si and a molecular weight of 330.63 g/mol. Its IUPAC name is 2-[(1S,2S,4aS)-1-methyl-2-propan-2-yl-1-propyl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[(1S,2S,4aS)-1-methyl-2-propan-2-yl-1-propyl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane
PubChem CID58388229
Molecular FormulaC22H38Si
Molecular Weight330.63 g/mol
Exact Mass330.27
IUPAC Name2-[(1S,2S,4aS)-1-methyl-2-propan-2-yl-1-propyl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane
SMILESCCC[C@]1(C)C2=CCCC[C@]2(C#C[Si](C)(C)C)CC[C@H]1C(C)C
InChIInChI=1S/C22H38Si/c1-8-13-21(4)19(18(2)3)12-15-22(16-17-23(5,6)7)14-10-9-11-20(21)22/h11,18-19H,8-10,12-15H2,1-7H3/t19-,21-,22+/m0/s1
InChIKeyNSSPHWBUHFFKMZ-ILWGZMRPSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.63
LogP ≤ 56.84
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-[(1S,2S,4aS)-1-methyl-2-propan-2-yl-1-propyl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[(1S,2S,4aS)-1-methyl-2-propan-2-yl-1-propyl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane (CID 58388229) is 2-[(1S,2S,4aS)-1-methyl-2-propan-2-yl-1-propyl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[(1S,2S,4aS)-1-methyl-2-propan-2-yl-1-propyl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[(1S,2S,4aS)-1-methyl-2-propan-2-yl-1-propyl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane is CCC[C@]1(C)C2=CCCC[C@]2(C#C[Si](C)(C)C)CC[C@H]1C(C)C.
What is the InChIKey of 2-[(1S,2S,4aS)-1-methyl-2-propan-2-yl-1-propyl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane?
The InChIKey is NSSPHWBUHFFKMZ-ILWGZMRPSA-N. The full InChI is InChI=1S/C22H38Si/c1-8-13-21(4)19(18(2)3)12-15-22(16-17-23(5,6)7)14-10-9-11-20(21)22/h11,18-19H,8-10,12-15H2,1-7H3/t19-,21-,22+/m0/s1.
What are the key properties of 2-[(1S,2S,4aS)-1-methyl-2-propan-2-yl-1-propyl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane?
2-[(1S,2S,4aS)-1-methyl-2-propan-2-yl-1-propyl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane has a molecular weight of 330.63 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4aS)-1-methyl-2-propan-2-yl-1-propyl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 58388229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).