2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C19H18O6 — CID 170016620

IUPAC2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c2c(c1)OCO2
InChIInChI=1S/C19H18O6/c1-11-4-13(19-17(5-11)24-10-25-19)9-22-14-2-3-15-12(6-18(20)21)8-23-16(15)7-14/h2-5,7,12H,6,8-10H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyRVGPRLFXFILIBO-GFCCVEGCSA-N
MW342.35 g/mol
LogP3.25
Rot. Bonds5

About 2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 170016620) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID170016620
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c2c(c1)OCO2
InChIInChI=1S/C19H18O6/c1-11-4-13(19-17(5-11)24-10-25-19)9-22-14-2-3-15-12(6-18(20)21)8-23-16(15)7-14/h2-5,7,12H,6,8-10H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyRVGPRLFXFILIBO-GFCCVEGCSA-N
XLogP3.25
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 170016620) is 2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c2c(c1)OCO2.
What is the InChIKey of 2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is RVGPRLFXFILIBO-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18O6/c1-11-4-13(19-17(5-11)24-10-25-19)9-22-14-2-3-15-12(6-18(20)21)8-23-16(15)7-14/h2-5,7,12H,6,8-10H2,1H3,(H,20,21)/t12-/m1/s1.
What are the key properties of 2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 342.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 170016620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).