1-[(1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyl-5-tricyclo[5.3.0.02,5]decanyl]-2-triethylsilyloxyethanone

C27H52O3Si2 — CID 11397481

IUPAC1-[(1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyl-5-tricyclo[5.3.0.02,5]decanyl]-2-triethylsilyloxyethanone
SMILESCC[Si](CC)(CC)OCC(=O)[C@]12CC[C@@]1(C)[C@@H]1CC(C)(C)C[C@@H]1[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O3Si2/c1-12-32(13-2,14-3)29-19-22(28)27-16-15-26(27,9)21-18-25(7,8)17-20(21)23(27)30-31(10,11)24(4,5)6/h20-21,23H,12-19H2,1-11H3/t20-,21+,23+,26-,27-/m0/s1
InChIKeyWCWLXLZCALHNQJ-UNGKGPIBSA-N
MW480.88 g/mol
LogP7.82
Rot. Bonds9

About 1-[(1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyl-5-tricyclo[5.3.0.02,5]decanyl]-2-triethylsilyloxyethanone

1-[(1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyl-5-tricyclo[5.3.0.02,5]decanyl]-2-triethylsilyloxyethanone (PubChem CID 11397481) has the molecular formula C27H52O3Si2 and a molecular weight of 480.88 g/mol. Its IUPAC name is 1-[(1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyl-5-tricyclo[5.3.0.02,5]decanyl]-2-triethylsilyloxyethanone.

Molecular Properties

Compound Name1-[(1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyl-5-tricyclo[5.3.0.02,5]decanyl]-2-triethylsilyloxyethanone
PubChem CID11397481
Molecular FormulaC27H52O3Si2
Molecular Weight480.88 g/mol
Exact Mass480.35
IUPAC Name1-[(1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyl-5-tricyclo[5.3.0.02,5]decanyl]-2-triethylsilyloxyethanone
SMILESCC[Si](CC)(CC)OCC(=O)[C@]12CC[C@@]1(C)[C@@H]1CC(C)(C)C[C@@H]1[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O3Si2/c1-12-32(13-2,14-3)29-19-22(28)27-16-15-26(27,9)21-18-25(7,8)17-20(21)23(27)30-31(10,11)24(4,5)6/h20-21,23H,12-19H2,1-11H3/t20-,21+,23+,26-,27-/m0/s1
InChIKeyWCWLXLZCALHNQJ-UNGKGPIBSA-N
XLogP7.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.88
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyl-5-tricyclo[5.3.0.02,5]decanyl]-2-triethylsilyloxyethanone?
The IUPAC name of 1-[(1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyl-5-tricyclo[5.3.0.02,5]decanyl]-2-triethylsilyloxyethanone (CID 11397481) is 1-[(1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyl-5-tricyclo[5.3.0.02,5]decanyl]-2-triethylsilyloxyethanone.
What is the SMILES notation for 1-[(1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyl-5-tricyclo[5.3.0.02,5]decanyl]-2-triethylsilyloxyethanone?
The canonical SMILES for 1-[(1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyl-5-tricyclo[5.3.0.02,5]decanyl]-2-triethylsilyloxyethanone is CC[Si](CC)(CC)OCC(=O)[C@]12CC[C@@]1(C)[C@@H]1CC(C)(C)C[C@@H]1[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyl-5-tricyclo[5.3.0.02,5]decanyl]-2-triethylsilyloxyethanone?
The InChIKey is WCWLXLZCALHNQJ-UNGKGPIBSA-N. The full InChI is InChI=1S/C27H52O3Si2/c1-12-32(13-2,14-3)29-19-22(28)27-16-15-26(27,9)21-18-25(7,8)17-20(21)23(27)30-31(10,11)24(4,5)6/h20-21,23H,12-19H2,1-11H3/t20-,21+,23+,26-,27-/m0/s1.
What are the key properties of 1-[(1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyl-5-tricyclo[5.3.0.02,5]decanyl]-2-triethylsilyloxyethanone?
1-[(1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyl-5-tricyclo[5.3.0.02,5]decanyl]-2-triethylsilyloxyethanone has a molecular weight of 480.88 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyl-5-tricyclo[5.3.0.02,5]decanyl]-2-triethylsilyloxyethanone is sourced from PubChem (CID 11397481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).