[(1R,6R,9R,12S)-4-oxo-3-trimethylsilyl-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-12-yl]methyl acetate

C17H24O5Si — CID 100941806

IUPAC[(1R,6R,9R,12S)-4-oxo-3-trimethylsilyl-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-12-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=C[C@H]2OC[C@@H]3CC(=O)C([Si](C)(C)C)=C3[C@H]2O1
InChIInChI=1S/C17H24O5Si/c1-10(18)20-9-12-5-6-14-16(22-12)15-11(8-21-14)7-13(19)17(15)23(2,3)4/h5-6,11-12,14,16H,7-9H2,1-4H3/t11-,12-,14+,16-/m0/s1
InChIKeyQJLHOEMUJLEUFH-GMZLATJGSA-N
MW336.46 g/mol
LogP2.03
Rot. Bonds3

About [(1R,6R,9R,12S)-4-oxo-3-trimethylsilyl-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-12-yl]methyl acetate

[(1R,6R,9R,12S)-4-oxo-3-trimethylsilyl-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-12-yl]methyl acetate (PubChem CID 100941806) has the molecular formula C17H24O5Si and a molecular weight of 336.46 g/mol. Its IUPAC name is [(1R,6R,9R,12S)-4-oxo-3-trimethylsilyl-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-12-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,6R,9R,12S)-4-oxo-3-trimethylsilyl-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-12-yl]methyl acetate
PubChem CID100941806
Molecular FormulaC17H24O5Si
Molecular Weight336.46 g/mol
Exact Mass336.14
IUPAC Name[(1R,6R,9R,12S)-4-oxo-3-trimethylsilyl-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-12-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=C[C@H]2OC[C@@H]3CC(=O)C([Si](C)(C)C)=C3[C@H]2O1
InChIInChI=1S/C17H24O5Si/c1-10(18)20-9-12-5-6-14-16(22-12)15-11(8-21-14)7-13(19)17(15)23(2,3)4/h5-6,11-12,14,16H,7-9H2,1-4H3/t11-,12-,14+,16-/m0/s1
InChIKeyQJLHOEMUJLEUFH-GMZLATJGSA-N
XLogP2.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,6R,9R,12S)-4-oxo-3-trimethylsilyl-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-12-yl]methyl acetate with MolForge

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Related Compounds

(2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate
CID 90889510
[(2R)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 70902422
[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 21336535
[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 130353302
[(4R,5R)-5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157593
[5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157591
[(2S,3R,4R,5R)-5-acetyloxy-3,4-dimethoxyoxan-2-yl]methyl acetate
CID 91747030
[(2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 11182171
[(3S)-3-acetyloxy-6-[(1S)-4-hydroxy-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70912018
[(3R,6R)-3-(methylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91131254
[(2S,6R)-6-(4-methylphenyl)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 101131663
[(2R,3R,6S)-3-hydroxy-2-prop-2-enyl-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 25170494

Frequently Asked Questions

What is the IUPAC name of [(1R,6R,9R,12S)-4-oxo-3-trimethylsilyl-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-12-yl]methyl acetate?
The IUPAC name of [(1R,6R,9R,12S)-4-oxo-3-trimethylsilyl-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-12-yl]methyl acetate (CID 100941806) is [(1R,6R,9R,12S)-4-oxo-3-trimethylsilyl-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-12-yl]methyl acetate.
What is the SMILES notation for [(1R,6R,9R,12S)-4-oxo-3-trimethylsilyl-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-12-yl]methyl acetate?
The canonical SMILES for [(1R,6R,9R,12S)-4-oxo-3-trimethylsilyl-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-12-yl]methyl acetate is CC(=O)OC[C@@H]1C=C[C@H]2OC[C@@H]3CC(=O)C([Si](C)(C)C)=C3[C@H]2O1.
What is the InChIKey of [(1R,6R,9R,12S)-4-oxo-3-trimethylsilyl-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-12-yl]methyl acetate?
The InChIKey is QJLHOEMUJLEUFH-GMZLATJGSA-N. The full InChI is InChI=1S/C17H24O5Si/c1-10(18)20-9-12-5-6-14-16(22-12)15-11(8-21-14)7-13(19)17(15)23(2,3)4/h5-6,11-12,14,16H,7-9H2,1-4H3/t11-,12-,14+,16-/m0/s1.
What are the key properties of [(1R,6R,9R,12S)-4-oxo-3-trimethylsilyl-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-12-yl]methyl acetate?
[(1R,6R,9R,12S)-4-oxo-3-trimethylsilyl-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-12-yl]methyl acetate has a molecular weight of 336.46 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R,9R,12S)-4-oxo-3-trimethylsilyl-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-12-yl]methyl acetate is sourced from PubChem (CID 100941806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).