methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate

C18H14O7 — CID 95931027

IUPACmethyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate
SMILESCOC(=O)Cc1cc(O)c2c(c1O)C(=O)c1cccc(OC)c1C2=O
InChIInChI=1S/C18H14O7/c1-24-11-5-3-4-9-13(11)18(23)14-10(19)6-8(7-12(20)25-2)16(21)15(14)17(9)22/h3-6,19,21H,7H2,1-2H3
InChIKeyAACMDEASTGHXOY-UHFFFAOYSA-N
MW342.30 g/mol
LogP1.60
Rot. Bonds3

About methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate

methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate (PubChem CID 95931027) has the molecular formula C18H14O7 and a molecular weight of 342.30 g/mol. Its IUPAC name is methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate
PubChem CID95931027
Molecular FormulaC18H14O7
Molecular Weight342.30 g/mol
Exact Mass342.07
IUPAC Namemethyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate
SMILESCOC(=O)Cc1cc(O)c2c(c1O)C(=O)c1cccc(OC)c1C2=O
InChIInChI=1S/C18H14O7/c1-24-11-5-3-4-9-13(11)18(23)14-10(19)6-8(7-12(20)25-2)16(21)15(14)17(9)22/h3-6,19,21H,7H2,1-2H3
InChIKeyAACMDEASTGHXOY-UHFFFAOYSA-N
XLogP1.60
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione
CID 11109668
2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione
CID 95931121
6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;ethane
CID 123863601
1,5-dimethoxyfluoren-9-one
CID 19594782
dimethyl 3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate
CID 54704740
dimethyl (Z)-3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate
CID 54708174
1-hydroxy-5-methoxy-2-prop-2-enylanthracene-9,10-dione
CID 100970620
dimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate
CID 23349622
1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione
CID 11772093
dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
CID 10470278
1-hydroxy-8-methoxy-2-(naphthalen-2-ylmethyl)anthracene-9,10-dione
CID 11003757
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate?
The IUPAC name of methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate (CID 95931027) is methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate.
What is the SMILES notation for methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate?
The canonical SMILES for methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate is COC(=O)Cc1cc(O)c2c(c1O)C(=O)c1cccc(OC)c1C2=O.
What is the InChIKey of methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate?
The InChIKey is AACMDEASTGHXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O7/c1-24-11-5-3-4-9-13(11)18(23)14-10(19)6-8(7-12(20)25-2)16(21)15(14)17(9)22/h3-6,19,21H,7H2,1-2H3.
What are the key properties of methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate?
methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate has a molecular weight of 342.30 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate is sourced from PubChem (CID 95931027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).