[8-methoxy-9,10-dioxo-2-(3-oxopentyl)anthracen-1-yl] acetate

C22H20O6 — CID 95931228

IUPAC[8-methoxy-9,10-dioxo-2-(3-oxopentyl)anthracen-1-yl] acetate
SMILESCCC(=O)CCc1ccc2c(c1OC(C)=O)C(=O)c1c(OC)cccc1C2=O
InChIInChI=1S/C22H20O6/c1-4-14(24)10-8-13-9-11-16-19(22(13)28-12(2)23)21(26)18-15(20(16)25)6-5-7-17(18)27-3/h5-7,9,11H,4,8,10H2,1-3H3
InChIKeyPMSUMGIDBUUBLP-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.31
Rot. Bonds6

About [8-methoxy-9,10-dioxo-2-(3-oxopentyl)anthracen-1-yl] acetate

[8-methoxy-9,10-dioxo-2-(3-oxopentyl)anthracen-1-yl] acetate (PubChem CID 95931228) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is [8-methoxy-9,10-dioxo-2-(3-oxopentyl)anthracen-1-yl] acetate.

Molecular Properties

Compound Name[8-methoxy-9,10-dioxo-2-(3-oxopentyl)anthracen-1-yl] acetate
PubChem CID95931228
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name[8-methoxy-9,10-dioxo-2-(3-oxopentyl)anthracen-1-yl] acetate
SMILESCCC(=O)CCc1ccc2c(c1OC(C)=O)C(=O)c1c(OC)cccc1C2=O
InChIInChI=1S/C22H20O6/c1-4-14(24)10-8-13-9-11-16-19(22(13)28-12(2)23)21(26)18-15(20(16)25)6-5-7-17(18)27-3/h5-7,9,11H,4,8,10H2,1-3H3
InChIKeyPMSUMGIDBUUBLP-UHFFFAOYSA-N
XLogP3.31
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
(1,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl 2,2,2-trifluoroacetate
CID 624473
1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione
CID 11109668
(2-methoxy-6-propylphenyl) acetate
CID 170893292
1-(2,6-dimethoxyphenyl)pentan-3-one
CID 116811041
1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione
CID 11772093
1,5-dimethoxyfluoren-9-one
CID 19594782
(2-methyl-9,10-dioxoanthracen-1-yl) acetate
CID 5146503
ethyl 5-(4,8-dimethoxy-9,10-dioxoanthracen-2-yl)-3-oxopentanoate
CID 95931140
6-(2-fluoro-3-methoxyphenyl)hexan-3-one
CID 104795064
1-hydroxy-8-methoxy-2-(2-methylprop-1-enyl)anthracene-9,10-dione
CID 10086578
[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
CID 144798618

Frequently Asked Questions

What is the IUPAC name of [8-methoxy-9,10-dioxo-2-(3-oxopentyl)anthracen-1-yl] acetate?
The IUPAC name of [8-methoxy-9,10-dioxo-2-(3-oxopentyl)anthracen-1-yl] acetate (CID 95931228) is [8-methoxy-9,10-dioxo-2-(3-oxopentyl)anthracen-1-yl] acetate.
What is the SMILES notation for [8-methoxy-9,10-dioxo-2-(3-oxopentyl)anthracen-1-yl] acetate?
The canonical SMILES for [8-methoxy-9,10-dioxo-2-(3-oxopentyl)anthracen-1-yl] acetate is CCC(=O)CCc1ccc2c(c1OC(C)=O)C(=O)c1c(OC)cccc1C2=O.
What is the InChIKey of [8-methoxy-9,10-dioxo-2-(3-oxopentyl)anthracen-1-yl] acetate?
The InChIKey is PMSUMGIDBUUBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6/c1-4-14(24)10-8-13-9-11-16-19(22(13)28-12(2)23)21(26)18-15(20(16)25)6-5-7-17(18)27-3/h5-7,9,11H,4,8,10H2,1-3H3.
What are the key properties of [8-methoxy-9,10-dioxo-2-(3-oxopentyl)anthracen-1-yl] acetate?
[8-methoxy-9,10-dioxo-2-(3-oxopentyl)anthracen-1-yl] acetate has a molecular weight of 380.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methoxy-9,10-dioxo-2-(3-oxopentyl)anthracen-1-yl] acetate is sourced from PubChem (CID 95931228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).