[(3S,3aS,9bS)-7-methoxy-3a-methyl-1,2,3,4,5,6,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane

C21H36O2Si — CID 53243989

IUPAC[(3S,3aS,9bS)-7-methoxy-3a-methyl-1,2,3,4,5,6,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCOC1=CCC2=C(CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]23)C1
InChIInChI=1S/C21H36O2Si/c1-20(2,3)24(6,7)23-19-11-10-18-17-9-8-16(22-5)14-15(17)12-13-21(18,19)4/h8,18-19H,9-14H2,1-7H3/t18-,19-,21-/m0/s1
InChIKeyJRXLIHZVYSDLTK-ZJOUEHCJSA-N
MW348.60 g/mol
LogP6.21
Rot. Bonds3

About [(3S,3aS,9bS)-7-methoxy-3a-methyl-1,2,3,4,5,6,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane

[(3S,3aS,9bS)-7-methoxy-3a-methyl-1,2,3,4,5,6,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 53243989) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is [(3S,3aS,9bS)-7-methoxy-3a-methyl-1,2,3,4,5,6,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3S,3aS,9bS)-7-methoxy-3a-methyl-1,2,3,4,5,6,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID53243989
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name[(3S,3aS,9bS)-7-methoxy-3a-methyl-1,2,3,4,5,6,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCOC1=CCC2=C(CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]23)C1
InChIInChI=1S/C21H36O2Si/c1-20(2,3)24(6,7)23-19-11-10-18-17-9-8-16(22-5)14-15(17)12-13-21(18,19)4/h8,18-19H,9-14H2,1-7H3/t18-,19-,21-/m0/s1
InChIKeyJRXLIHZVYSDLTK-ZJOUEHCJSA-N
XLogP6.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 56.21
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,9bS)-7-methoxy-3a-methyl-1,2,3,4,5,6,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3S,3aS,9bS)-7-methoxy-3a-methyl-1,2,3,4,5,6,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane (CID 53243989) is [(3S,3aS,9bS)-7-methoxy-3a-methyl-1,2,3,4,5,6,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3S,3aS,9bS)-7-methoxy-3a-methyl-1,2,3,4,5,6,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3S,3aS,9bS)-7-methoxy-3a-methyl-1,2,3,4,5,6,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane is COC1=CCC2=C(CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]23)C1.
What is the InChIKey of [(3S,3aS,9bS)-7-methoxy-3a-methyl-1,2,3,4,5,6,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is JRXLIHZVYSDLTK-ZJOUEHCJSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-20(2,3)24(6,7)23-19-11-10-18-17-9-8-16(22-5)14-15(17)12-13-21(18,19)4/h8,18-19H,9-14H2,1-7H3/t18-,19-,21-/m0/s1.
What are the key properties of [(3S,3aS,9bS)-7-methoxy-3a-methyl-1,2,3,4,5,6,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane?
[(3S,3aS,9bS)-7-methoxy-3a-methyl-1,2,3,4,5,6,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 348.60 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,9bS)-7-methoxy-3a-methyl-1,2,3,4,5,6,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 53243989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).