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

C18H26O6 — CID 18336347

IUPAC[3-[(2-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)OC1(C)C2CC3C(=O)OC1C3C2
InChIInChI=1S/C18H26O6/c1-5-17(2,3)16(21)22-7-6-13(19)24-18(4)10-8-11-12(9-10)15(20)23-14(11)18/h10-12,14H,5-9H2,1-4H3
InChIKeyAGSCJHRWNUPUEY-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.24
Rot. Bonds6

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

[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate (PubChem CID 18336347) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is [3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
PubChem CID18336347
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name[3-[(2-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)OC1(C)C2CC3C(=O)OC1C3C2
InChIInChI=1S/C18H26O6/c1-5-17(2,3)16(21)22-7-6-13(19)24-18(4)10-8-11-12(9-10)15(20)23-14(11)18/h10-12,14H,5-9H2,1-4H3
InChIKeyAGSCJHRWNUPUEY-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate (CID 18336347) is [3-[(2-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-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-[(2-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)OC1(C)C2CC3C(=O)OC1C3C2.
What is the InChIKey of [3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate?
The InChIKey is AGSCJHRWNUPUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-5-17(2,3)16(21)22-7-6-13(19)24-18(4)10-8-11-12(9-10)15(20)23-14(11)18/h10-12,14H,5-9H2,1-4H3.
What are the key properties of [3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate?
[3-[(2-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 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 18336347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).