1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate

C21H32O6 — CID 58817079

IUPAC1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OC12CC3CC(C(=O)O1)C2C3
InChIInChI=1S/C21H32O6/c1-7-13(11-20(5,6)18(24)27-19(2,3)4)16(22)25-21-10-12-8-14(15(21)9-12)17(23)26-21/h12-15H,7-11H2,1-6H3
InChIKeyAZWNUPAUWCZNCT-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.61
Rot. Bonds6

About 1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate

1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate (PubChem CID 58817079) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate
PubChem CID58817079
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OC12CC3CC(C(=O)O1)C2C3
InChIInChI=1S/C21H32O6/c1-7-13(11-20(5,6)18(24)27-19(2,3)4)16(22)25-21-10-12-8-14(15(21)9-12)17(23)26-21/h12-15H,7-11H2,1-6H3
InChIKeyAZWNUPAUWCZNCT-UHFFFAOYSA-N
XLogP3.61
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate (CID 58817079) is 1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate is CCC(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OC12CC3CC(C(=O)O1)C2C3.
What is the InChIKey of 1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate?
The InChIKey is AZWNUPAUWCZNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-7-13(11-20(5,6)18(24)27-19(2,3)4)16(22)25-21-10-12-8-14(15(21)9-12)17(23)26-21/h12-15H,7-11H2,1-6H3.
What are the key properties of 1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate?
1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate has a molecular weight of 380.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate is sourced from PubChem (CID 58817079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).