methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate

C22H20O8 — CID 14864186

IUPACmethyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate
SMILESCCC(=O)CCc1c(CC(=O)OC)cc2c(c1O)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C22H20O8/c1-3-11(23)4-5-12-10(9-16(26)30-2)8-13-17(20(12)27)22(29)19-15(25)7-6-14(24)18(19)21(13)28/h6-8,24-25,27H,3-5,9H2,1-2H3
InChIKeyDLRSKUOAFPNFLC-UHFFFAOYSA-N
MW412.39 g/mol
LogP2.21
Rot. Bonds6

About methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate

methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate (PubChem CID 14864186) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate
PubChem CID14864186
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Namemethyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate
SMILESCCC(=O)CCc1c(CC(=O)OC)cc2c(c1O)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C22H20O8/c1-3-11(23)4-5-12-10(9-16(26)30-2)8-13-17(20(12)27)22(29)19-15(25)7-6-14(24)18(19)21(13)28/h6-8,24-25,27H,3-5,9H2,1-2H3
InChIKeyDLRSKUOAFPNFLC-UHFFFAOYSA-N
XLogP2.21
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)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

Related Compounds

methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate
CID 95931027
1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione
CID 86122272
1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
CID 162872579
methyl 2-(3,4-diethyl-2-hydroxyphenyl)acetate
CID 67691350
1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
methyl 2-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356355
1-(2,6-dimethoxyphenyl)pentan-3-one
CID 116811041
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate
CID 14786570
2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione
CID 22833213
2-bromo-1,5-dihydroxy-7-methoxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione
CID 10815409

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate?
The IUPAC name of methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate (CID 14864186) is methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate.
What is the SMILES notation for methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate?
The canonical SMILES for methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate is CCC(=O)CCc1c(CC(=O)OC)cc2c(c1O)C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate?
The InChIKey is DLRSKUOAFPNFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O8/c1-3-11(23)4-5-12-10(9-16(26)30-2)8-13-17(20(12)27)22(29)19-15(25)7-6-14(24)18(19)21(13)28/h6-8,24-25,27H,3-5,9H2,1-2H3.
What are the key properties of methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate?
methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate has a molecular weight of 412.39 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate is sourced from PubChem (CID 14864186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).