methyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate

C18H14O8 — CID 46201084

IUPACmethyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1c(C)c2c(c(OC)c1O)C(=O)c1cc(O)cc(O)c1C2=O
InChIInChI=1S/C18H14O8/c1-6-10-13(17(25-2)16(23)11(6)18(24)26-3)14(21)8-4-7(19)5-9(20)12(8)15(10)22/h4-5,19-20,23H,1-3H3
InChIKeyQQKYEIPWELLTRP-UHFFFAOYSA-N
MW358.30 g/mol
LogP1.68
Rot. Bonds2

About methyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate

methyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate (PubChem CID 46201084) has the molecular formula C18H14O8 and a molecular weight of 358.30 g/mol. Its IUPAC name is methyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
PubChem CID46201084
Molecular FormulaC18H14O8
Molecular Weight358.30 g/mol
Exact Mass358.07
IUPAC Namemethyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1c(C)c2c(c(OC)c1O)C(=O)c1cc(O)cc(O)c1C2=O
InChIInChI=1S/C18H14O8/c1-6-10-13(17(25-2)16(23)11(6)18(24)26-3)14(21)8-4-7(19)5-9(20)12(8)15(10)22/h4-5,19-20,23H,1-3H3
InChIKeyQQKYEIPWELLTRP-UHFFFAOYSA-N
XLogP1.68
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
CID 11279370
1,3-dihydroxy-6-methoxy-7-methylanthracene-9,10-dione
CID 162876842
methyl 4,8,11-trimethoxy-6-methyl-5,10-dioxonaphtho[3,2-f][1]benzofuran-7-carboxylate
CID 15923711
3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione
CID 163064188
methyl 7-ethoxy-1,9-dihydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 10838702
methyl 5-amino-2-hydroxy-3-methoxy-4,6-dimethylbenzoate
CID 84689679
trimethyl 2-methoxy-4-methylbenzene-1,3,5-tricarboxylate
CID 173058524
1-(1-but-2-en-2-yloxyethenyl)-4,5,7-trihydroxy-2-methylanthracene-9,10-dione
CID 72590212
5,7-dihydroxy-2-methoxynaphthalene-1,4-dione
CID 71713819
methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate
CID 10902055
ethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
CID 168916483
1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324

Frequently Asked Questions

What is the IUPAC name of methyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of methyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate (CID 46201084) is methyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for methyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for methyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate is COC(=O)c1c(C)c2c(c(OC)c1O)C(=O)c1cc(O)cc(O)c1C2=O.
What is the InChIKey of methyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is QQKYEIPWELLTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O8/c1-6-10-13(17(25-2)16(23)11(6)18(24)26-3)14(21)8-4-7(19)5-9(20)12(8)15(10)22/h4-5,19-20,23H,1-3H3.
What are the key properties of methyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate?
methyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 358.30 g/mol, XLogP of 1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 46201084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).