[(3aR,4S,7aR)-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

C19H38OSi — CID 58676937

IUPAC[(3aR,4S,7aR)-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)C1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C19H38OSi/c1-14(2)15-11-12-16-17(10-9-13-19(15,16)6)20-21(7,8)18(3,4)5/h14-17H,9-13H2,1-8H3/t15?,16-,17-,19+/m0/s1
InChIKeyVJHMMRGHNHKGIF-OSCZMGMTSA-N
MW310.60 g/mol
LogP6.25
Rot. Bonds3

About [(3aR,4S,7aR)-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

[(3aR,4S,7aR)-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 58676937) has the molecular formula C19H38OSi and a molecular weight of 310.60 g/mol. Its IUPAC name is [(3aR,4S,7aR)-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,4S,7aR)-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID58676937
Molecular FormulaC19H38OSi
Molecular Weight310.60 g/mol
Exact Mass310.27
IUPAC Name[(3aR,4S,7aR)-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)C1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C19H38OSi/c1-14(2)15-11-12-16-17(10-9-13-19(15,16)6)20-21(7,8)18(3,4)5/h14-17H,9-13H2,1-8H3/t15?,16-,17-,19+/m0/s1
InChIKeyVJHMMRGHNHKGIF-OSCZMGMTSA-N
XLogP6.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.60
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7aR)-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,4S,7aR)-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (CID 58676937) is [(3aR,4S,7aR)-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,4S,7aR)-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,4S,7aR)-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is CC(C)C1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of [(3aR,4S,7aR)-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is VJHMMRGHNHKGIF-OSCZMGMTSA-N. The full InChI is InChI=1S/C19H38OSi/c1-14(2)15-11-12-16-17(10-9-13-19(15,16)6)20-21(7,8)18(3,4)5/h14-17H,9-13H2,1-8H3/t15?,16-,17-,19+/m0/s1.
What are the key properties of [(3aR,4S,7aR)-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,4S,7aR)-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 310.60 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7aR)-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 58676937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).