methyl 2-(3-acetyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl)acetate

C19H14O7 — CID 2754656

IUPACmethyl 2-(3-acetyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl)acetate
SMILESCOC(=O)Cc1cc2c(c(O)c1C(C)=O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C19H14O7/c1-8(20)14-9(7-13(22)26-2)6-11-16(18(14)24)19(25)15-10(17(11)23)4-3-5-12(15)21/h3-6,21,24H,7H2,1-2H3
InChIKeyXJIJYLAICXTKPT-UHFFFAOYSA-N
MW354.31 g/mol
LogP1.79
Rot. Bonds3

About methyl 2-(3-acetyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl)acetate

methyl 2-(3-acetyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl)acetate (PubChem CID 2754656) has the molecular formula C19H14O7 and a molecular weight of 354.31 g/mol. Its IUPAC name is methyl 2-(3-acetyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-acetyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl)acetate
PubChem CID2754656
Molecular FormulaC19H14O7
Molecular Weight354.31 g/mol
Exact Mass354.07
IUPAC Namemethyl 2-(3-acetyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl)acetate
SMILESCOC(=O)Cc1cc2c(c(O)c1C(C)=O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C19H14O7/c1-8(20)14-9(7-13(22)26-2)6-11-16(18(14)24)19(25)15-10(17(11)23)4-3-5-12(15)21/h3-6,21,24H,7H2,1-2H3
InChIKeyXJIJYLAICXTKPT-UHFFFAOYSA-N
XLogP1.79
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Chrysophanol
CID 10208
Emodin
CID 3220
Rhein
CID 10168
1,8-Dihydroxyanthraquinone
CID 2950
Anthralin
CID 2202
Diacerein
CID 26248
Physcion
CID 10639
Quinizarin
CID 6688
Aloe emodin
CID 10207
1-Hydroxyanthraquinone
CID 8512
Lucidin
CID 10163
Nanaomycin A
CID 442757

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-acetyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl)acetate?
The IUPAC name of methyl 2-(3-acetyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl)acetate (CID 2754656) is methyl 2-(3-acetyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl)acetate.
What is the SMILES notation for methyl 2-(3-acetyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl)acetate?
The canonical SMILES for methyl 2-(3-acetyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl)acetate is COC(=O)Cc1cc2c(c(O)c1C(C)=O)C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of methyl 2-(3-acetyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl)acetate?
The InChIKey is XJIJYLAICXTKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O7/c1-8(20)14-9(7-13(22)26-2)6-11-16(18(14)24)19(25)15-10(17(11)23)4-3-5-12(15)21/h3-6,21,24H,7H2,1-2H3.
What are the key properties of methyl 2-(3-acetyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl)acetate?
methyl 2-(3-acetyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl)acetate has a molecular weight of 354.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-acetyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl)acetate is sourced from PubChem (CID 2754656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).