2-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C26H36O6 — CID 91802045

IUPAC2-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H36O6/c1-4-5-18(27)30-21-17-9-16-19(23(28)31-22(16)21)20(17)24(29)32-25(2,3)26-10-13-6-14(11-26)8-15(7-13)12-26/h13-17,19-22H,4-12H2,1-3H3
InChIKeyKWTBJTFMJBWPRV-UHFFFAOYSA-N
MW444.57 g/mol
LogP4.04
Rot. Bonds6

About 2-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

2-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 91802045) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID91802045
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name2-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H36O6/c1-4-5-18(27)30-21-17-9-16-19(23(28)31-22(16)21)20(17)24(29)32-25(2,3)26-10-13-6-14(11-26)8-15(7-13)12-26/h13-17,19-22H,4-12H2,1-3H3
InChIKeyKWTBJTFMJBWPRV-UHFFFAOYSA-N
XLogP4.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate 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

tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 67000727
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
2-methylbutan-2-yl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91254374
[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-amino-2-ethyl-4,4-dimethylpentanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 145198447
methoxymethyl 5-oxo-2-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 147501278
(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
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
(7-ethyl-3-bicyclo[3.3.1]nonanyl) 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 166738308
1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;3-(2,2-dimethylbutanoyloxy)butanoic acid;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 157251950
(2-methyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264681
(9-carbonochloridoyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) adamantane-1-carboxylate
CID 118129159

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 91802045) is 2-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is KWTBJTFMJBWPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O6/c1-4-5-18(27)30-21-17-9-16-19(23(28)31-22(16)21)20(17)24(29)32-25(2,3)26-10-13-6-14(11-26)8-15(7-13)12-26/h13-17,19-22H,4-12H2,1-3H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 444.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 91802045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).