7-acetyl-8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione

C14H12O5 — CID 12742405

IUPAC7-acetyl-8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione
SMILESCOC1=CC(=O)c2cc(C)c(C(C)=O)c(O)c2C1=O
InChIInChI=1S/C14H12O5/c1-6-4-8-9(16)5-10(19-3)13(17)12(8)14(18)11(6)7(2)15/h4-5,18H,1-3H3
InChIKeyRRQIDDGRIQVTGM-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.81
Rot. Bonds2

About 7-acetyl-8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione

7-acetyl-8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione (PubChem CID 12742405) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is 7-acetyl-8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name7-acetyl-8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione
PubChem CID12742405
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Name7-acetyl-8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione
SMILESCOC1=CC(=O)c2cc(C)c(C(C)=O)c(O)c2C1=O
InChIInChI=1S/C14H12O5/c1-6-4-8-9(16)5-10(19-3)13(17)12(8)14(18)11(6)7(2)15/h4-5,18H,1-3H3
InChIKeyRRQIDDGRIQVTGM-UHFFFAOYSA-N
XLogP1.81
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
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 7-acetyl-8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione?
The IUPAC name of 7-acetyl-8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione (CID 12742405) is 7-acetyl-8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione.
What is the SMILES notation for 7-acetyl-8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione?
The canonical SMILES for 7-acetyl-8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione is COC1=CC(=O)c2cc(C)c(C(C)=O)c(O)c2C1=O.
What is the InChIKey of 7-acetyl-8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione?
The InChIKey is RRQIDDGRIQVTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c1-6-4-8-9(16)5-10(19-3)13(17)12(8)14(18)11(6)7(2)15/h4-5,18H,1-3H3.
What are the key properties of 7-acetyl-8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione?
7-acetyl-8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione has a molecular weight of 260.25 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione is sourced from PubChem (CID 12742405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).