methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate

C22H18O8 — CID 53297359

IUPACmethyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate
SMILESCCC(=O)CC(=O)c1c(CC(=O)OC)cc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,24,28H,3,8-9H2,1-2H3
InChIKeyIDEZUESUWKFILV-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.14
Rot. Bonds6

About methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate

methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate (PubChem CID 53297359) has the molecular formula C22H18O8 and a molecular weight of 410.38 g/mol. Its IUPAC name is methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate
PubChem CID53297359
Molecular FormulaC22H18O8
Molecular Weight410.38 g/mol
Exact Mass410.10
IUPAC Namemethyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate
SMILESCCC(=O)CC(=O)c1c(CC(=O)OC)cc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,24,28H,3,8-9H2,1-2H3
InChIKeyIDEZUESUWKFILV-UHFFFAOYSA-N
XLogP2.14
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate?
The IUPAC name of methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate (CID 53297359) is methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate.
What is the SMILES notation for methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate?
The canonical SMILES for methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate is CCC(=O)CC(=O)c1c(CC(=O)OC)cc2c(c1O)C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate?
The InChIKey is IDEZUESUWKFILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,24,28H,3,8-9H2,1-2H3.
What are the key properties of methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate?
methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate has a molecular weight of 410.38 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate is sourced from PubChem (CID 53297359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).