ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate

C18H14O6 — CID 134937894

IUPACethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1O)C(=O)c1cccc(OC)c1C2=O
InChIInChI=1S/C18H14O6/c1-3-24-18(22)11-8-7-10-14(17(11)21)16(20)9-5-4-6-12(23-2)13(9)15(10)19/h4-8,21H,3H2,1-2H3
InChIKeySFJOSEQINVBXLC-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.35
Rot. Bonds3

About ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate

ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate (PubChem CID 134937894) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID134937894
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Nameethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1O)C(=O)c1cccc(OC)c1C2=O
InChIInChI=1S/C18H14O6/c1-3-24-18(22)11-8-7-10-14(17(11)21)16(20)9-5-4-6-12(23-2)13(9)15(10)19/h4-8,21H,3H2,1-2H3
InChIKeySFJOSEQINVBXLC-UHFFFAOYSA-N
XLogP2.35
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione
CID 11772093
1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione
CID 11109668
1,5-dimethoxyfluoren-9-one
CID 19594782
1-hydroxy-5-methoxy-2-prop-2-enylanthracene-9,10-dione
CID 100970620
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
CID 10470278
5-methoxy-9,10-dioxoanthracene-2-carboxamide
CID 169240451
1-hydroxy-2-(1-hydroxyethyl)-8-methoxyanthracene-9,10-dione
CID 11300971
1-(2-hydroxyethoxy)-5-methoxyanthracene-9,10-dione
CID 90269328
ethyl 3-methoxy-2-propanoylbenzoate
CID 134642585
ethyl 2-ethoxy-3-methoxybenzoate
CID 82186199

Frequently Asked Questions

What is the IUPAC name of ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate (CID 134937894) is ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate is CCOC(=O)c1ccc2c(c1O)C(=O)c1cccc(OC)c1C2=O.
What is the InChIKey of ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is SFJOSEQINVBXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6/c1-3-24-18(22)11-8-7-10-14(17(11)21)16(20)9-5-4-6-12(23-2)13(9)15(10)19/h4-8,21H,3H2,1-2H3.
What are the key properties of ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate?
ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 326.30 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 134937894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).