4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate

C17H19O9- — CID 164747576

IUPAC4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CC(=O)C(=O)[O-]
InChIInChI=1S/C17H20O9/c1-17(2,3)26-16(23)11-7-4-6-10(11)15(22)25-13(6)12(7)24-9(19)5-8(18)14(20)21/h6-7,10-13H,4-5H2,1-3H3,(H,20,21)/p-1
InChIKeyOWHRMTIIIRPEAU-UHFFFAOYSA-M
MW367.33 g/mol
LogP-1.24
Rot. Bonds5

About 4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate

4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate (PubChem CID 164747576) has the molecular formula C17H19O9- and a molecular weight of 367.33 g/mol. Its IUPAC name is 4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate.

Molecular Properties

Compound Name4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate
PubChem CID164747576
Molecular FormulaC17H19O9-
Molecular Weight367.33 g/mol
Exact Mass367.10
IUPAC Name4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CC(=O)C(=O)[O-]
InChIInChI=1S/C17H20O9/c1-17(2,3)26-16(23)11-7-4-6-10(11)15(22)25-13(6)12(7)24-9(19)5-8(18)14(20)21/h6-7,10-13H,4-5H2,1-3H3,(H,20,21)/p-1
InChIKeyOWHRMTIIIRPEAU-UHFFFAOYSA-M
XLogP-1.24
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 67000727
tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 163674483
2-methylbutan-2-yl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91254374
2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 154609616
2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate
CID 164746286
2-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91802045
methoxymethyl 5-oxo-2-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 147501278
[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59172700
methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59217610
methyl 2-(2-amino-2-ethyl-4,4-dimethylpentanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 145198447
methyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 155399769
methyl 2-[2-[2,4-bis(dimethyl-λ3-iodanyl)-2-methylbutanoyl]oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 159586407

Frequently Asked Questions

What is the IUPAC name of 4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate?
The IUPAC name of 4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate (CID 164747576) is 4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate.
What is the SMILES notation for 4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate?
The canonical SMILES for 4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CC(=O)C(=O)[O-].
What is the InChIKey of 4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate?
The InChIKey is OWHRMTIIIRPEAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20O9/c1-17(2,3)26-16(23)11-7-4-6-10(11)15(22)25-13(6)12(7)24-9(19)5-8(18)14(20)21/h6-7,10-13H,4-5H2,1-3H3,(H,20,21)/p-1.
What are the key properties of 4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate?
4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate has a molecular weight of 367.33 g/mol, XLogP of -1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate is sourced from PubChem (CID 164747576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).