1-[(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone

C18H34O2Si — CID 10543019

IUPAC1-[(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]12
InChIInChI=1S/C18H34O2Si/c1-6-21(7-2,8-3)20-17-10-9-13-18(5)15(14(4)19)11-12-16(17)18/h15-17H,6-13H2,1-5H3/t15-,16+,17+,18-/m1/s1
InChIKeyUPUFMWGBOBYXIX-VSZNYVQBSA-N
MW310.55 g/mol
LogP5.18
Rot. Bonds6

About 1-[(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone

1-[(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone (PubChem CID 10543019) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is 1-[(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
PubChem CID10543019
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name1-[(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]12
InChIInChI=1S/C18H34O2Si/c1-6-21(7-2,8-3)20-17-10-9-13-18(5)15(14(4)19)11-12-16(17)18/h15-17H,6-13H2,1-5H3/t15-,16+,17+,18-/m1/s1
InChIKeyUPUFMWGBOBYXIX-VSZNYVQBSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
The IUPAC name of 1-[(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone (CID 10543019) is 1-[(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
The canonical SMILES for 1-[(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]12.
What is the InChIKey of 1-[(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
The InChIKey is UPUFMWGBOBYXIX-VSZNYVQBSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-6-21(7-2,8-3)20-17-10-9-13-18(5)15(14(4)19)11-12-16(17)18/h15-17H,6-13H2,1-5H3/t15-,16+,17+,18-/m1/s1.
What are the key properties of 1-[(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
1-[(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone has a molecular weight of 310.55 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone is sourced from PubChem (CID 10543019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).