[3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate

C18H26O6 — CID 58887118

IUPAC[3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC(=O)OC1C2CC3C1OC(=O)C3C2C
InChIInChI=1S/C18H26O6/c1-5-18(3,4)17(21)22-7-6-12(19)23-14-10-8-11-13(9(10)2)16(20)24-15(11)14/h9-11,13-15H,5-8H2,1-4H3
InChIKeyGAMWNVXXSLEFEV-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.10
Rot. Bonds6

About [3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate

[3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate (PubChem CID 58887118) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is [3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
PubChem CID58887118
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name[3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC(=O)OC1C2CC3C1OC(=O)C3C2C
InChIInChI=1S/C18H26O6/c1-5-18(3,4)17(21)22-7-6-12(19)23-14-10-8-11-13(9(10)2)16(20)24-15(11)14/h9-11,13-15H,5-8H2,1-4H3
InChIKeyGAMWNVXXSLEFEV-UHFFFAOYSA-N
XLogP2.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate
CID 58887153
2-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butoxy]ethyl 2,2-dimethylbutanoate
CID 59866988
(2-methyl-2-adamantyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 121368421
[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
(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate
CID 152968008
3-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59440516
[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 18336347
methyl 2-(2-amino-2-ethyl-4,4-dimethylpentanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 145198447
(1-tert-butylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59372770
bicyclo[2.2.1]heptane-2-carbonitrile;3-isocyanobicyclo[2.2.1]heptane-2-carbonitrile;2-(isocyanomethyl)bicyclo[2.2.1]heptane;methane;tris(methyl 2,2-dimethylbutanoate);methyl 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 159657951
(2-ethylcyclopentyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 71099066
methyl 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 159779388

Frequently Asked Questions

What is the IUPAC name of [3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate (CID 58887118) is [3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCC(=O)OC1C2CC3C1OC(=O)C3C2C.
What is the InChIKey of [3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate?
The InChIKey is GAMWNVXXSLEFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-5-18(3,4)17(21)22-7-6-12(19)23-14-10-8-11-13(9(10)2)16(20)24-15(11)14/h9-11,13-15H,5-8H2,1-4H3.
What are the key properties of [3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate?
[3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate has a molecular weight of 338.40 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58887118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).