1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione

C18H14O5 — CID 11109668

IUPAC1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione
SMILESCOc1cccc2c1C(=O)c1ccc(CC(C)=O)c(O)c1C2=O
InChIInChI=1S/C18H14O5/c1-9(19)8-10-6-7-12-15(16(10)20)18(22)11-4-3-5-13(23-2)14(11)17(12)21/h3-7,20H,8H2,1-2H3
InChIKeyPNJJBAFYQVHFLD-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.31
Rot. Bonds3

About 1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione

1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione (PubChem CID 11109668) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione
PubChem CID11109668
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione
SMILESCOc1cccc2c1C(=O)c1ccc(CC(C)=O)c(O)c1C2=O
InChIInChI=1S/C18H14O5/c1-9(19)8-10-6-7-12-15(16(10)20)18(22)11-4-3-5-13(23-2)14(11)17(12)21/h3-7,20H,8H2,1-2H3
InChIKeyPNJJBAFYQVHFLD-UHFFFAOYSA-N
XLogP2.31
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.31
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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Related Compounds

1-hydroxy-5-methoxy-2-prop-2-enylanthracene-9,10-dione
CID 100970620
1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione
CID 11772093
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate
CID 134937894
1,5-dimethoxyfluoren-9-one
CID 19594782
1-[3-methoxy-2-(2-methoxyphenyl)phenyl]propan-2-one
CID 56654613
methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate
CID 95931027
1-hydroxy-8-methoxy-2-(naphthalen-2-ylmethyl)anthracene-9,10-dione
CID 11003757
1-hydroxy-8-methoxy-2-(2-methylprop-1-enyl)anthracene-9,10-dione
CID 10086578
1-hydroxy-2-(1-hydroxyethyl)-8-methoxyanthracene-9,10-dione
CID 11300971
1-(2-hydroxyethoxy)-5-methoxyanthracene-9,10-dione
CID 90269328
6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;ethane
CID 123863601

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione?
The IUPAC name of 1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione (CID 11109668) is 1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione is COc1cccc2c1C(=O)c1ccc(CC(C)=O)c(O)c1C2=O.
What is the InChIKey of 1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione?
The InChIKey is PNJJBAFYQVHFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-9(19)8-10-6-7-12-15(16(10)20)18(22)11-4-3-5-13(23-2)14(11)17(12)21/h3-7,20H,8H2,1-2H3.
What are the key properties of 1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione?
1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione has a molecular weight of 310.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione is sourced from PubChem (CID 11109668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).