dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate

C17H18O7 — CID 4919197

IUPACdimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(=O)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H18O7/c1-21-15(19)17(16(20)22-2)6-5-11(18)8-12(17)10-3-4-13-14(7-10)24-9-23-13/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyTYKPXWCTSBHOLX-UHFFFAOYSA-N
MW334.32 g/mol
LogP1.58
Rot. Bonds3

About dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate

dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate (PubChem CID 4919197) has the molecular formula C17H18O7 and a molecular weight of 334.32 g/mol. Its IUPAC name is dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate
PubChem CID4919197
Molecular FormulaC17H18O7
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Namedimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(=O)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H18O7/c1-21-15(19)17(16(20)22-2)6-5-11(18)8-12(17)10-3-4-13-14(7-10)24-9-23-13/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyTYKPXWCTSBHOLX-UHFFFAOYSA-N
XLogP1.58
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate (CID 4919197) is dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCC(=O)CC1c1ccc2c(c1)OCO2.
What is the InChIKey of dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate?
The InChIKey is TYKPXWCTSBHOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O7/c1-21-15(19)17(16(20)22-2)6-5-11(18)8-12(17)10-3-4-13-14(7-10)24-9-23-13/h3-4,7,12H,5-6,8-9H2,1-2H3.
What are the key properties of dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate?
dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate has a molecular weight of 334.32 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 4919197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).