(3-acetyl-6,7,7-trimethyl-4-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate

C18H30O4Si — CID 15218911

IUPAC(3-acetyl-6,7,7-trimethyl-4-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate
SMILESCC(=O)OC1C2C(C)=CC(O[Si](C)(C)C)(CC2(C)C)C1C(C)=O
InChIInChI=1S/C18H30O4Si/c1-11-9-18(22-23(6,7)8)10-17(4,5)14(11)16(21-13(3)20)15(18)12(2)19/h9,14-16H,10H2,1-8H3
InChIKeyNDVOXJGEMPHCPP-UHFFFAOYSA-N
MW338.52 g/mol
LogP3.72
Rot. Bonds4

About (3-acetyl-6,7,7-trimethyl-4-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate

(3-acetyl-6,7,7-trimethyl-4-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate (PubChem CID 15218911) has the molecular formula C18H30O4Si and a molecular weight of 338.52 g/mol. Its IUPAC name is (3-acetyl-6,7,7-trimethyl-4-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate.

Molecular Properties

Compound Name(3-acetyl-6,7,7-trimethyl-4-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate
PubChem CID15218911
Molecular FormulaC18H30O4Si
Molecular Weight338.52 g/mol
Exact Mass338.19
IUPAC Name(3-acetyl-6,7,7-trimethyl-4-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate
SMILESCC(=O)OC1C2C(C)=CC(O[Si](C)(C)C)(CC2(C)C)C1C(C)=O
InChIInChI=1S/C18H30O4Si/c1-11-9-18(22-23(6,7)8)10-17(4,5)14(11)16(21-13(3)20)15(18)12(2)19/h9,14-16H,10H2,1-8H3
InChIKeyNDVOXJGEMPHCPP-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-acetyl-6,7,7-trimethyl-4-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate with MolForge

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Related Compounds

1-[(1R,2S,3R,4R)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
CID 10852479
1-[(1S,2R,3R,4S)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
CID 102000652
1-[1,4-dimethyl-3,6-bis(trimethylsilyloxy)-2,5-dioxabicyclo[4.2.0]oct-3-en-7-yl]ethanone
CID 134837995
[(1R,4S,5R,9R)-9-acetyl-4-acetyloxy-1-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-en-3-yl]methyl acetate
CID 177470728
[(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate
CID 102585640
[(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate
CID 163024338
[(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate
CID 71394308
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(5S)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-5-yl] acetate
CID 919282
[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate
CID 102425911
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
CID 11127146
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-6,7,7-trimethyl-4-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate?
The IUPAC name of (3-acetyl-6,7,7-trimethyl-4-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate (CID 15218911) is (3-acetyl-6,7,7-trimethyl-4-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate.
What is the SMILES notation for (3-acetyl-6,7,7-trimethyl-4-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate?
The canonical SMILES for (3-acetyl-6,7,7-trimethyl-4-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate is CC(=O)OC1C2C(C)=CC(O[Si](C)(C)C)(CC2(C)C)C1C(C)=O.
What is the InChIKey of (3-acetyl-6,7,7-trimethyl-4-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate?
The InChIKey is NDVOXJGEMPHCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4Si/c1-11-9-18(22-23(6,7)8)10-17(4,5)14(11)16(21-13(3)20)15(18)12(2)19/h9,14-16H,10H2,1-8H3.
What are the key properties of (3-acetyl-6,7,7-trimethyl-4-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate?
(3-acetyl-6,7,7-trimethyl-4-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate has a molecular weight of 338.52 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-6,7,7-trimethyl-4-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate is sourced from PubChem (CID 15218911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).