1-hydroxy-5,8-dimethoxy-1-methyl-3,4-dihydroisochromene-3-carboxylic acid

C13H16O6 — CID 67721074

IUPAC1-hydroxy-5,8-dimethoxy-1-methyl-3,4-dihydroisochromene-3-carboxylic acid
SMILESCOc1ccc(OC)c2c1CC(C(=O)O)OC2(C)O
InChIInChI=1S/C13H16O6/c1-13(16)11-7(6-10(19-13)12(14)15)8(17-2)4-5-9(11)18-3/h4-5,10,16H,6H2,1-3H3,(H,14,15)
InChIKeyYNEZZXSZZMPPHH-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.89
Rot. Bonds3

About 1-hydroxy-5,8-dimethoxy-1-methyl-3,4-dihydroisochromene-3-carboxylic acid

1-hydroxy-5,8-dimethoxy-1-methyl-3,4-dihydroisochromene-3-carboxylic acid (PubChem CID 67721074) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is 1-hydroxy-5,8-dimethoxy-1-methyl-3,4-dihydroisochromene-3-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-5,8-dimethoxy-1-methyl-3,4-dihydroisochromene-3-carboxylic acid
PubChem CID67721074
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name1-hydroxy-5,8-dimethoxy-1-methyl-3,4-dihydroisochromene-3-carboxylic acid
SMILESCOc1ccc(OC)c2c1CC(C(=O)O)OC2(C)O
InChIInChI=1S/C13H16O6/c1-13(16)11-7(6-10(19-13)12(14)15)8(17-2)4-5-9(11)18-3/h4-5,10,16H,6H2,1-3H3,(H,14,15)
InChIKeyYNEZZXSZZMPPHH-UHFFFAOYSA-N
XLogP0.89
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5,8-dimethoxy-1-methyl-3,4-dihydroisochromene-3-carboxylic acid?
The IUPAC name of 1-hydroxy-5,8-dimethoxy-1-methyl-3,4-dihydroisochromene-3-carboxylic acid (CID 67721074) is 1-hydroxy-5,8-dimethoxy-1-methyl-3,4-dihydroisochromene-3-carboxylic acid.
What is the SMILES notation for 1-hydroxy-5,8-dimethoxy-1-methyl-3,4-dihydroisochromene-3-carboxylic acid?
The canonical SMILES for 1-hydroxy-5,8-dimethoxy-1-methyl-3,4-dihydroisochromene-3-carboxylic acid is COc1ccc(OC)c2c1CC(C(=O)O)OC2(C)O.
What is the InChIKey of 1-hydroxy-5,8-dimethoxy-1-methyl-3,4-dihydroisochromene-3-carboxylic acid?
The InChIKey is YNEZZXSZZMPPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-13(16)11-7(6-10(19-13)12(14)15)8(17-2)4-5-9(11)18-3/h4-5,10,16H,6H2,1-3H3,(H,14,15).
What are the key properties of 1-hydroxy-5,8-dimethoxy-1-methyl-3,4-dihydroisochromene-3-carboxylic acid?
1-hydroxy-5,8-dimethoxy-1-methyl-3,4-dihydroisochromene-3-carboxylic acid has a molecular weight of 268.26 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5,8-dimethoxy-1-methyl-3,4-dihydroisochromene-3-carboxylic acid is sourced from PubChem (CID 67721074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).