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

C18H17NO6 — CID 169306834

IUPAC2-[(3S)-6-[(6-amino-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESNc1cc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c2c(c1)OCO2
InChIInChI=1S/C18H17NO6/c19-12-3-11(18-16(5-12)24-9-25-18)8-22-13-1-2-14-10(4-17(20)21)7-23-15(14)6-13/h1-3,5-6,10H,4,7-9,19H2,(H,20,21)/t10-/m1/s1
InChIKeyHILCHZPNGKETCA-SNVBAGLBSA-N
MW343.34 g/mol
LogP2.53
Rot. Bonds5

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

2-[(3S)-6-[(6-amino-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 169306834) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-[(3S)-6-[(6-amino-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[(6-amino-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID169306834
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name2-[(3S)-6-[(6-amino-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESNc1cc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c2c(c1)OCO2
InChIInChI=1S/C18H17NO6/c19-12-3-11(18-16(5-12)24-9-25-18)8-22-13-1-2-14-10(4-17(20)21)7-23-15(14)6-13/h1-3,5-6,10H,4,7-9,19H2,(H,20,21)/t10-/m1/s1
InChIKeyHILCHZPNGKETCA-SNVBAGLBSA-N
XLogP2.53
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 170016620
2-[6-[(7-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 169306887
2-[6-[[6-(propan-2-ylsulfinylamino)-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 170016679
2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 170016646
2-[6-[(2-hydroxy-4-methylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123398259
methyl 2-[6-[(6-cyano-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 169306903
2-[6-[[3-[2-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141377350
2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 125300617
methyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 169306861
2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141377359
2-[6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127033232
2-[6-[[3-(1-methoxy-2,2-dimethylpropyl)-2-propylphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123865365

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[(6-amino-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[(6-amino-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 169306834) is 2-[(3S)-6-[(6-amino-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-amino-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[(6-amino-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Nc1cc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c2c(c1)OCO2.
What is the InChIKey of 2-[(3S)-6-[(6-amino-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is HILCHZPNGKETCA-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17NO6/c19-12-3-11(18-16(5-12)24-9-25-18)8-22-13-1-2-14-10(4-17(20)21)7-23-15(14)6-13/h1-3,5-6,10H,4,7-9,19H2,(H,20,21)/t10-/m1/s1.
What are the key properties of 2-[(3S)-6-[(6-amino-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[(6-amino-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 343.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[(6-amino-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 169306834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).