2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid

C18H16O6 — CID 82140639

IUPAC2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16O6/c19-18(20)13(12-2-4-15-17(9-12)24-10-23-15)7-11-1-3-14-16(8-11)22-6-5-21-14/h1-4,8-9,13H,5-7,10H2,(H,19,20)
InChIKeyVLPTVXRQHJHLSZ-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.60
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid

2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (PubChem CID 82140639) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
PubChem CID82140639
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16O6/c19-18(20)13(12-2-4-15-17(9-12)24-10-23-15)7-11-1-3-14-16(8-11)22-6-5-21-14/h1-4,8-9,13H,5-7,10H2,(H,19,20)
InChIKeyVLPTVXRQHJHLSZ-UHFFFAOYSA-N
XLogP2.60
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid
CID 82139345
2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid
CID 82140112
2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)propanoic acid
CID 82139562
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 83954111
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 112720724
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid
CID 82139896
2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 91665097
2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
CID 83953700
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (CID 82140639) is 2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is O=C(O)C(Cc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The InChIKey is VLPTVXRQHJHLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c19-18(20)13(12-2-4-15-17(9-12)24-10-23-15)7-11-1-3-14-16(8-11)22-6-5-21-14/h1-4,8-9,13H,5-7,10H2,(H,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid has a molecular weight of 328.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is sourced from PubChem (CID 82140639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).