3-[1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexyl]propanoic acid

C18H22O6 — CID 12052223

IUPAC3-[1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexyl]propanoic acid
SMILESCOc1ccc(C2(CCC(=O)O)CCC(=O)CC2)c2c1OCCO2
InChIInChI=1S/C18H22O6/c1-22-14-3-2-13(16-17(14)24-11-10-23-16)18(9-6-15(20)21)7-4-12(19)5-8-18/h2-3H,4-11H2,1H3,(H,20,21)
InChIKeySJWMHNCMNXGDDD-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.71
Rot. Bonds5

About 3-[1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexyl]propanoic acid

3-[1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexyl]propanoic acid (PubChem CID 12052223) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-[1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexyl]propanoic acid
PubChem CID12052223
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name3-[1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexyl]propanoic acid
SMILESCOc1ccc(C2(CCC(=O)O)CCC(=O)CC2)c2c1OCCO2
InChIInChI=1S/C18H22O6/c1-22-14-3-2-13(16-17(14)24-11-10-23-16)18(9-6-15(20)21)7-4-12(19)5-8-18/h2-3H,4-11H2,1H3,(H,20,21)
InChIKeySJWMHNCMNXGDDD-UHFFFAOYSA-N
XLogP2.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexyl]propanoic acid?
The IUPAC name of 3-[1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexyl]propanoic acid (CID 12052223) is 3-[1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexyl]propanoic acid.
What is the SMILES notation for 3-[1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexyl]propanoic acid?
The canonical SMILES for 3-[1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexyl]propanoic acid is COc1ccc(C2(CCC(=O)O)CCC(=O)CC2)c2c1OCCO2.
What is the InChIKey of 3-[1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexyl]propanoic acid?
The InChIKey is SJWMHNCMNXGDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6/c1-22-14-3-2-13(16-17(14)24-11-10-23-16)18(9-6-15(20)21)7-4-12(19)5-8-18/h2-3H,4-11H2,1H3,(H,20,21).
What are the key properties of 3-[1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexyl]propanoic acid?
3-[1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexyl]propanoic acid has a molecular weight of 334.37 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexyl]propanoic acid is sourced from PubChem (CID 12052223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).