[(3aR,4S,7aS)-7a-methyl-1-[(2R)-non-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane

C22H38OSi — CID 100993426

IUPAC[(3aR,4S,7aS)-7a-methyl-1-[(2R)-non-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane
SMILESCCCCC#CC[C@@H](C)C1=CC[C@H]2[C@@H](O[Si](C)(C)C)CCC[C@]12C
InChIInChI=1S/C22H38OSi/c1-7-8-9-10-11-13-18(2)19-15-16-20-21(23-24(4,5)6)14-12-17-22(19,20)3/h15,18,20-21H,7-9,12-14,16-17H2,1-6H3/t18-,20+,21+,22-/m1/s1
InChIKeySHUPFDJOYAAIBQ-RYFAJOAYSA-N
MW346.63 g/mol
LogP6.56
Rot. Bonds6

About [(3aR,4S,7aS)-7a-methyl-1-[(2R)-non-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane

[(3aR,4S,7aS)-7a-methyl-1-[(2R)-non-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane (PubChem CID 100993426) has the molecular formula C22H38OSi and a molecular weight of 346.63 g/mol. Its IUPAC name is [(3aR,4S,7aS)-7a-methyl-1-[(2R)-non-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(3aR,4S,7aS)-7a-methyl-1-[(2R)-non-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane
PubChem CID100993426
Molecular FormulaC22H38OSi
Molecular Weight346.63 g/mol
Exact Mass346.27
IUPAC Name[(3aR,4S,7aS)-7a-methyl-1-[(2R)-non-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane
SMILESCCCCC#CC[C@@H](C)C1=CC[C@H]2[C@@H](O[Si](C)(C)C)CCC[C@]12C
InChIInChI=1S/C22H38OSi/c1-7-8-9-10-11-13-18(2)19-15-16-20-21(23-24(4,5)6)14-12-17-22(19,20)3/h15,18,20-21H,7-9,12-14,16-17H2,1-6H3/t18-,20+,21+,22-/m1/s1
InChIKeySHUPFDJOYAAIBQ-RYFAJOAYSA-N
XLogP6.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.63
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(3aR,4S,7aS)-7a-methyl-1-[(2R)-non-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane with MolForge

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Related Compounds

6-(7a-Methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol
CID 54209651
[(1S,4aS,8aS)-8a-methyl-4a-prop-2-ynyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
CID 102085280
[(5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-yl]oxy-triethylsilane
CID 135019405
[(2S,4aR,8aR)-1,1,4a-trimethyl-6-(2-trimethylsilylethynyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy-tert-butyl-dimethylsilane
CID 155933466
(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol
CID 10521012
[(3aR,4S,7aS)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 10765875
(2R)-2-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propan-1-ol
CID 10881893
Tert-butyl{[(1z,3ar,4s,7as)-1-ethylidene-7a-methyloctahydro-1h-inden-4-yl]oxy}dimethylsilane
CID 11000905
[(1E,3aR,4S,7aS)-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane
CID 11781393
[(3aR,4S,7aS)-7a-methyl-1-[(2R)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane
CID 14801283
(7a-Methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-yl)oxy-trimethylsilane
CID 14801284
CID 18709860
CID 18709860

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7aS)-7a-methyl-1-[(2R)-non-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane?
The IUPAC name of [(3aR,4S,7aS)-7a-methyl-1-[(2R)-non-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane (CID 100993426) is [(3aR,4S,7aS)-7a-methyl-1-[(2R)-non-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane.
What is the SMILES notation for [(3aR,4S,7aS)-7a-methyl-1-[(2R)-non-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane?
The canonical SMILES for [(3aR,4S,7aS)-7a-methyl-1-[(2R)-non-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane is CCCCC#CC[C@@H](C)C1=CC[C@H]2[C@@H](O[Si](C)(C)C)CCC[C@]12C.
What is the InChIKey of [(3aR,4S,7aS)-7a-methyl-1-[(2R)-non-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane?
The InChIKey is SHUPFDJOYAAIBQ-RYFAJOAYSA-N. The full InChI is InChI=1S/C22H38OSi/c1-7-8-9-10-11-13-18(2)19-15-16-20-21(23-24(4,5)6)14-12-17-22(19,20)3/h15,18,20-21H,7-9,12-14,16-17H2,1-6H3/t18-,20+,21+,22-/m1/s1.
What are the key properties of [(3aR,4S,7aS)-7a-methyl-1-[(2R)-non-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane?
[(3aR,4S,7aS)-7a-methyl-1-[(2R)-non-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane has a molecular weight of 346.63 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7aS)-7a-methyl-1-[(2R)-non-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane is sourced from PubChem (CID 100993426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).