1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione

C19H14O6 — CID 11772093

IUPAC1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione
SMILESCOc1cccc2c1C(=O)c1c(ccc(C(=O)CC(C)=O)c1O)C2=O
InChIInChI=1S/C19H14O6/c1-9(20)8-13(21)10-6-7-12-16(18(10)23)19(24)15-11(17(12)22)4-3-5-14(15)25-2/h3-7,23H,8H2,1-2H3
InChIKeyMUIIKITVRIQITN-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.34
Rot. Bonds4

About 1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione

1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione (PubChem CID 11772093) has the molecular formula C19H14O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is 1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione
PubChem CID11772093
Molecular FormulaC19H14O6
Molecular Weight338.32 g/mol
Exact Mass338.08
IUPAC Name1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione
SMILESCOc1cccc2c1C(=O)c1c(ccc(C(=O)CC(C)=O)c1O)C2=O
InChIInChI=1S/C19H14O6/c1-9(20)8-13(21)10-6-7-12-16(18(10)23)19(24)15-11(17(12)22)4-3-5-14(15)25-2/h3-7,23H,8H2,1-2H3
InChIKeyMUIIKITVRIQITN-UHFFFAOYSA-N
XLogP2.34
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione
CID 11109668
ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate
CID 134937894
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-hydroxy-5-methoxy-2-prop-2-enylanthracene-9,10-dione
CID 100970620
methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate
CID 95931027
dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
CID 10470278
1,5-dimethoxyfluoren-9-one
CID 19594782
1-hydroxy-8-methoxy-2-(naphthalen-2-ylmethyl)anthracene-9,10-dione
CID 11003757
2-acetyl-1-hydroxyanthracene-9,10-dione
CID 12033048
11-hydroxy-1,10-dimethoxy-8-methyltetracene-5,12-dione
CID 10066319

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione?
The IUPAC name of 1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione (CID 11772093) is 1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione is COc1cccc2c1C(=O)c1c(ccc(C(=O)CC(C)=O)c1O)C2=O.
What is the InChIKey of 1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione?
The InChIKey is MUIIKITVRIQITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O6/c1-9(20)8-13(21)10-6-7-12-16(18(10)23)19(24)15-11(17(12)22)4-3-5-14(15)25-2/h3-7,23H,8H2,1-2H3.
What are the key properties of 1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione?
1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione has a molecular weight of 338.32 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione is sourced from PubChem (CID 11772093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).