2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid

C13H14O6 — CID 170585768

IUPAC2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid
SMILESCOc1cc2c(cc1OC)C(=O)OC(CC(=O)O)C2
InChIInChI=1S/C13H14O6/c1-17-10-4-7-3-8(5-12(14)15)19-13(16)9(7)6-11(10)18-2/h4,6,8H,3,5H2,1-2H3,(H,14,15)
InChIKeyBQQAPEBETNCTKR-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.26
Rot. Bonds4

About 2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid

2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid (PubChem CID 170585768) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid
PubChem CID170585768
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid
SMILESCOc1cc2c(cc1OC)C(=O)OC(CC(=O)O)C2
InChIInChI=1S/C13H14O6/c1-17-10-4-7-3-8(5-12(14)15)19-13(16)9(7)6-11(10)18-2/h4,6,8H,3,5H2,1-2H3,(H,14,15)
InChIKeyBQQAPEBETNCTKR-UHFFFAOYSA-N
XLogP1.26
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid
CID 14128308
3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
CID 156581341
2,3-dimethoxy-9,10-dihydrophenanthrene-9-carboxylic acid
CID 70535600
5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid
CID 13221162
2-(7-ethyl-2,3-dihydro-1-benzofuran-2-yl)acetic acid
CID 71174186
3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 71367948
2-(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 84639455
3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
CID 146683008
(2R)-7,8-dimethoxy-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid
CID 10636610
2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 10902071
5,6-dimethoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18545807
3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one
CID 114517292

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid?
The IUPAC name of 2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid (CID 170585768) is 2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid.
What is the SMILES notation for 2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid?
The canonical SMILES for 2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid is COc1cc2c(cc1OC)C(=O)OC(CC(=O)O)C2.
What is the InChIKey of 2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid?
The InChIKey is BQQAPEBETNCTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-17-10-4-7-3-8(5-12(14)15)19-13(16)9(7)6-11(10)18-2/h4,6,8H,3,5H2,1-2H3,(H,14,15).
What are the key properties of 2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid?
2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid has a molecular weight of 266.25 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid is sourced from PubChem (CID 170585768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).