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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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).