dimethyl 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2,2-dimethyloxolane-3,4-dicarboxylate

C18H26O6 — CID 630826

IUPACdimethyl 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2,2-dimethyloxolane-3,4-dicarboxylate
SMILESCOC(=O)C1C(C2=CC(=O)CC(C)(C)C2)OC(C)(C)C1C(=O)OC
InChIInChI=1S/C18H26O6/c1-17(2)8-10(7-11(19)9-17)14-12(15(20)22-5)13(16(21)23-6)18(3,4)24-14/h7,12-14H,8-9H2,1-6H3
InChIKeyCQBROVQLGLQTBR-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.06
Rot. Bonds3

About dimethyl 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2,2-dimethyloxolane-3,4-dicarboxylate

dimethyl 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2,2-dimethyloxolane-3,4-dicarboxylate (PubChem CID 630826) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is dimethyl 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2,2-dimethyloxolane-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2,2-dimethyloxolane-3,4-dicarboxylate
PubChem CID630826
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namedimethyl 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2,2-dimethyloxolane-3,4-dicarboxylate
SMILESCOC(=O)C1C(C2=CC(=O)CC(C)(C)C2)OC(C)(C)C1C(=O)OC
InChIInChI=1S/C18H26O6/c1-17(2)8-10(7-11(19)9-17)14-12(15(20)22-5)13(16(21)23-6)18(3,4)24-14/h7,12-14H,8-9H2,1-6H3
InChIKeyCQBROVQLGLQTBR-UHFFFAOYSA-N
XLogP2.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2,2-dimethyloxolane-3,4-dicarboxylate?
The IUPAC name of dimethyl 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2,2-dimethyloxolane-3,4-dicarboxylate (CID 630826) is dimethyl 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2,2-dimethyloxolane-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2,2-dimethyloxolane-3,4-dicarboxylate?
The canonical SMILES for dimethyl 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2,2-dimethyloxolane-3,4-dicarboxylate is COC(=O)C1C(C2=CC(=O)CC(C)(C)C2)OC(C)(C)C1C(=O)OC.
What is the InChIKey of dimethyl 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2,2-dimethyloxolane-3,4-dicarboxylate?
The InChIKey is CQBROVQLGLQTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-17(2)8-10(7-11(19)9-17)14-12(15(20)22-5)13(16(21)23-6)18(3,4)24-14/h7,12-14H,8-9H2,1-6H3.
What are the key properties of dimethyl 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2,2-dimethyloxolane-3,4-dicarboxylate?
dimethyl 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2,2-dimethyloxolane-3,4-dicarboxylate has a molecular weight of 338.40 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2,2-dimethyloxolane-3,4-dicarboxylate is sourced from PubChem (CID 630826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).