6-hydroxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid

C19H14O6 — CID 67721063

IUPAC6-hydroxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid
SMILESCC1OC(C(=O)O)CC2=C1C(=O)c1cc3ccccc3c(O)c1C2=O
InChIInChI=1S/C19H14O6/c1-8-14-12(7-13(25-8)19(23)24)18(22)15-11(17(14)21)6-9-4-2-3-5-10(9)16(15)20/h2-6,8,13,20H,7H2,1H3,(H,23,24)
InChIKeyMMRDARYVYNXVFM-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.48
Rot. Bonds1

About 6-hydroxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid

6-hydroxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid (PubChem CID 67721063) has the molecular formula C19H14O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is 6-hydroxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid
PubChem CID67721063
Molecular FormulaC19H14O6
Molecular Weight338.32 g/mol
Exact Mass338.08
IUPAC Name6-hydroxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid
SMILESCC1OC(C(=O)O)CC2=C1C(=O)c1cc3ccccc3c(O)c1C2=O
InChIInChI=1S/C19H14O6/c1-8-14-12(7-13(25-8)19(23)24)18(22)15-11(17(14)21)6-9-4-2-3-5-10(9)16(15)20/h2-6,8,13,20H,7H2,1H3,(H,23,24)
InChIKeyMMRDARYVYNXVFM-UHFFFAOYSA-N
XLogP2.48
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid?
The IUPAC name of 6-hydroxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid (CID 67721063) is 6-hydroxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid.
What is the SMILES notation for 6-hydroxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid?
The canonical SMILES for 6-hydroxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid is CC1OC(C(=O)O)CC2=C1C(=O)c1cc3ccccc3c(O)c1C2=O.
What is the InChIKey of 6-hydroxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid?
The InChIKey is MMRDARYVYNXVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O6/c1-8-14-12(7-13(25-8)19(23)24)18(22)15-11(17(14)21)6-9-4-2-3-5-10(9)16(15)20/h2-6,8,13,20H,7H2,1H3,(H,23,24).
What are the key properties of 6-hydroxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid?
6-hydroxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid has a molecular weight of 338.32 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid is sourced from PubChem (CID 67721063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).