3-[[(1E,5S,7aR)-7a-methyl-1-(2-trimethylsilylethylidene)-3,5,6,7-tetrahydro-2H-inden-5-yl]oxy]prop-1-ynyl-trimethylsilane

C21H36OSi2 — CID 71475278

IUPAC3-[[(1E,5S,7aR)-7a-methyl-1-(2-trimethylsilylethylidene)-3,5,6,7-tetrahydro-2H-inden-5-yl]oxy]prop-1-ynyl-trimethylsilane
SMILESC[C@@]12CC[C@H](OCC#C[Si](C)(C)C)C=C1CC/C2=C\C[Si](C)(C)C
InChIInChI=1S/C21H36OSi2/c1-21-13-11-20(22-14-8-15-23(2,3)4)17-19(21)10-9-18(21)12-16-24(5,6)7/h12,17,20H,9-11,13-14,16H2,1-7H3/b18-12+/t20-,21-/m0/s1
InChIKeyBJAIXSBLCVSELS-AXQVDIEISA-N
MW360.69 g/mol
LogP6.04
Rot. Bonds4

About 3-[[(1E,5S,7aR)-7a-methyl-1-(2-trimethylsilylethylidene)-3,5,6,7-tetrahydro-2H-inden-5-yl]oxy]prop-1-ynyl-trimethylsilane

3-[[(1E,5S,7aR)-7a-methyl-1-(2-trimethylsilylethylidene)-3,5,6,7-tetrahydro-2H-inden-5-yl]oxy]prop-1-ynyl-trimethylsilane (PubChem CID 71475278) has the molecular formula C21H36OSi2 and a molecular weight of 360.69 g/mol. Its IUPAC name is 3-[[(1E,5S,7aR)-7a-methyl-1-(2-trimethylsilylethylidene)-3,5,6,7-tetrahydro-2H-inden-5-yl]oxy]prop-1-ynyl-trimethylsilane.

Molecular Properties

Compound Name3-[[(1E,5S,7aR)-7a-methyl-1-(2-trimethylsilylethylidene)-3,5,6,7-tetrahydro-2H-inden-5-yl]oxy]prop-1-ynyl-trimethylsilane
PubChem CID71475278
Molecular FormulaC21H36OSi2
Molecular Weight360.69 g/mol
Exact Mass360.23
IUPAC Name3-[[(1E,5S,7aR)-7a-methyl-1-(2-trimethylsilylethylidene)-3,5,6,7-tetrahydro-2H-inden-5-yl]oxy]prop-1-ynyl-trimethylsilane
SMILESC[C@@]12CC[C@H](OCC#C[Si](C)(C)C)C=C1CC/C2=C\C[Si](C)(C)C
InChIInChI=1S/C21H36OSi2/c1-21-13-11-20(22-14-8-15-23(2,3)4)17-19(21)10-9-18(21)12-16-24(5,6)7/h12,17,20H,9-11,13-14,16H2,1-7H3/b18-12+/t20-,21-/m0/s1
InChIKeyBJAIXSBLCVSELS-AXQVDIEISA-N
XLogP6.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.69
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

Analyze 3-[[(1E,5S,7aR)-7a-methyl-1-(2-trimethylsilylethylidene)-3,5,6,7-tetrahydro-2H-inden-5-yl]oxy]prop-1-ynyl-trimethylsilane with MolForge

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Related Compounds

[(3aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-3-methylidene-2,4,5,6-tetrahydro-1H-inden-5-yl]oxy-tert-butyl-dimethylsilane
CID 134983644
tert-butyl-dimethyl-[[(1R,2S)-4-methyl-2-prop-2-enoxy-1-(2-trimethylsilylethynyl)cyclohex-3-en-1-yl]methoxy]silane
CID 135071647
trimethyl-[(4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]pentyl]silane
CID 11954549
[(2E)-2-[(5S,7aR)-7a-methyl-5-prop-2-ynoxy-3,5,6,7-tetrahydro-2H-inden-1-ylidene]ethyl]-trimethylsilane
CID 71475277
[(1R,5S,7aR)-7a-methyl-5-prop-2-ynoxy-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane
CID 132938706

Frequently Asked Questions

What is the IUPAC name of 3-[[(1E,5S,7aR)-7a-methyl-1-(2-trimethylsilylethylidene)-3,5,6,7-tetrahydro-2H-inden-5-yl]oxy]prop-1-ynyl-trimethylsilane?
The IUPAC name of 3-[[(1E,5S,7aR)-7a-methyl-1-(2-trimethylsilylethylidene)-3,5,6,7-tetrahydro-2H-inden-5-yl]oxy]prop-1-ynyl-trimethylsilane (CID 71475278) is 3-[[(1E,5S,7aR)-7a-methyl-1-(2-trimethylsilylethylidene)-3,5,6,7-tetrahydro-2H-inden-5-yl]oxy]prop-1-ynyl-trimethylsilane.
What is the SMILES notation for 3-[[(1E,5S,7aR)-7a-methyl-1-(2-trimethylsilylethylidene)-3,5,6,7-tetrahydro-2H-inden-5-yl]oxy]prop-1-ynyl-trimethylsilane?
The canonical SMILES for 3-[[(1E,5S,7aR)-7a-methyl-1-(2-trimethylsilylethylidene)-3,5,6,7-tetrahydro-2H-inden-5-yl]oxy]prop-1-ynyl-trimethylsilane is C[C@@]12CC[C@H](OCC#C[Si](C)(C)C)C=C1CC/C2=C\C[Si](C)(C)C.
What is the InChIKey of 3-[[(1E,5S,7aR)-7a-methyl-1-(2-trimethylsilylethylidene)-3,5,6,7-tetrahydro-2H-inden-5-yl]oxy]prop-1-ynyl-trimethylsilane?
The InChIKey is BJAIXSBLCVSELS-AXQVDIEISA-N. The full InChI is InChI=1S/C21H36OSi2/c1-21-13-11-20(22-14-8-15-23(2,3)4)17-19(21)10-9-18(21)12-16-24(5,6)7/h12,17,20H,9-11,13-14,16H2,1-7H3/b18-12+/t20-,21-/m0/s1.
What are the key properties of 3-[[(1E,5S,7aR)-7a-methyl-1-(2-trimethylsilylethylidene)-3,5,6,7-tetrahydro-2H-inden-5-yl]oxy]prop-1-ynyl-trimethylsilane?
3-[[(1E,5S,7aR)-7a-methyl-1-(2-trimethylsilylethylidene)-3,5,6,7-tetrahydro-2H-inden-5-yl]oxy]prop-1-ynyl-trimethylsilane has a molecular weight of 360.69 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1E,5S,7aR)-7a-methyl-1-(2-trimethylsilylethylidene)-3,5,6,7-tetrahydro-2H-inden-5-yl]oxy]prop-1-ynyl-trimethylsilane is sourced from PubChem (CID 71475278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).