[3-[(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-3-oxopropyl] 2-methylbutanoate

C17H26O6 — CID 18336278

IUPAC[3-[(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-3-oxopropyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC(=O)OC1C(C)CC2CC1(C)OC2=O
InChIInChI=1S/C17H26O6/c1-5-10(2)15(19)21-7-6-13(18)22-14-11(3)8-12-9-17(14,4)23-16(12)20/h10-12,14H,5-9H2,1-4H3
InChIKeySJIWZXZPPOMKQO-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.24
Rot. Bonds6

About [3-[(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-3-oxopropyl] 2-methylbutanoate

[3-[(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-3-oxopropyl] 2-methylbutanoate (PubChem CID 18336278) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is [3-[(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-3-oxopropyl] 2-methylbutanoate.

Molecular Properties

Compound Name[3-[(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-3-oxopropyl] 2-methylbutanoate
PubChem CID18336278
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name[3-[(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-3-oxopropyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC(=O)OC1C(C)CC2CC1(C)OC2=O
InChIInChI=1S/C17H26O6/c1-5-10(2)15(19)21-7-6-13(18)22-14-11(3)8-12-9-17(14,4)23-16(12)20/h10-12,14H,5-9H2,1-4H3
InChIKeySJIWZXZPPOMKQO-UHFFFAOYSA-N
XLogP2.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-3-oxopropyl] 2-methylbutanoate 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 [3-[(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-3-oxopropyl] 2-methylbutanoate?
The IUPAC name of [3-[(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-3-oxopropyl] 2-methylbutanoate (CID 18336278) is [3-[(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-3-oxopropyl] 2-methylbutanoate.
What is the SMILES notation for [3-[(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-3-oxopropyl] 2-methylbutanoate?
The canonical SMILES for [3-[(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-3-oxopropyl] 2-methylbutanoate is CCC(C)C(=O)OCCC(=O)OC1C(C)CC2CC1(C)OC2=O.
What is the InChIKey of [3-[(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-3-oxopropyl] 2-methylbutanoate?
The InChIKey is SJIWZXZPPOMKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6/c1-5-10(2)15(19)21-7-6-13(18)22-14-11(3)8-12-9-17(14,4)23-16(12)20/h10-12,14H,5-9H2,1-4H3.
What are the key properties of [3-[(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-3-oxopropyl] 2-methylbutanoate?
[3-[(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-3-oxopropyl] 2-methylbutanoate has a molecular weight of 326.39 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-3-oxopropyl] 2-methylbutanoate is sourced from PubChem (CID 18336278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).