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

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

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Related Compounds

1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexane-1-carbonitrile
CID 15480788
1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)propan-1-one
CID 155429603
methyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate
CID 22616356
2-[1-(2,3,4-trimethoxyphenyl)cyclopropyl]acetic acid
CID 115003452
sodium 4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoate
CID 23691736
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 84675883
ethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate
CID 10269830
2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117340161
(5S,14S)-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
CID 129234880
5-amino-8-methoxy-2,3-dihydrochromen-4-one
CID 4228364
4-amino-6-(carboxymethyl)-8-methoxy-2,3-dihydrochromene-4-carboxylic acid
CID 165344275
3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117434365

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).