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

C21H16O7 — CID 67721311

IUPAC6-acetyloxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid
SMILESCC(=O)Oc1c2c(cc3ccccc13)C(=O)C1=C(CC(C(=O)O)OC1C)C2=O
InChIInChI=1S/C21H16O7/c1-9-16-14(8-15(27-9)21(25)26)19(24)17-13(18(16)23)7-11-5-3-4-6-12(11)20(17)28-10(2)22/h3-7,9,15H,8H2,1-2H3,(H,25,26)
InChIKeyQMHPXFLDYXFMQI-UHFFFAOYSA-N
MW380.35 g/mol
LogP2.70
Rot. Bonds2

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

6-acetyloxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid (PubChem CID 67721311) has the molecular formula C21H16O7 and a molecular weight of 380.35 g/mol. Its IUPAC name is 6-acetyloxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-acetyloxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid
PubChem CID67721311
Molecular FormulaC21H16O7
Molecular Weight380.35 g/mol
Exact Mass380.09
IUPAC Name6-acetyloxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid
SMILESCC(=O)Oc1c2c(cc3ccccc13)C(=O)C1=C(CC(C(=O)O)OC1C)C2=O
InChIInChI=1S/C21H16O7/c1-9-16-14(8-15(27-9)21(25)26)19(24)17-13(18(16)23)7-11-5-3-4-6-12(11)20(17)28-10(2)22/h3-7,9,15H,8H2,1-2H3,(H,25,26)
InChIKeyQMHPXFLDYXFMQI-UHFFFAOYSA-N
XLogP2.70
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-acetyloxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid?
The IUPAC name of 6-acetyloxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid (CID 67721311) is 6-acetyloxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid.
What is the SMILES notation for 6-acetyloxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid?
The canonical SMILES for 6-acetyloxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid is CC(=O)Oc1c2c(cc3ccccc13)C(=O)C1=C(CC(C(=O)O)OC1C)C2=O.
What is the InChIKey of 6-acetyloxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid?
The InChIKey is QMHPXFLDYXFMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O7/c1-9-16-14(8-15(27-9)21(25)26)19(24)17-13(18(16)23)7-11-5-3-4-6-12(11)20(17)28-10(2)22/h3-7,9,15H,8H2,1-2H3,(H,25,26).
What are the key properties of 6-acetyloxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid?
6-acetyloxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid has a molecular weight of 380.35 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid is sourced from PubChem (CID 67721311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).