2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione

C20H18O6 — CID 155468795

IUPAC2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione
SMILESCC[C@@](O)(Cc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O)C(C)=O
InChIInChI=1S/C20H18O6/c1-3-20(26,10(2)21)9-11-8-14(22)15-16(17(11)23)19(25)13-7-5-4-6-12(13)18(15)24/h4-8,22-23,26H,3,9H2,1-2H3/t20-/m1/s1
InChIKeyHLNGBWRXDJDAGB-HXUWFJFHSA-N
MW354.36 g/mol
LogP2.15
Rot. Bonds4

About 2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione

2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione (PubChem CID 155468795) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione
PubChem CID155468795
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione
SMILESCC[C@@](O)(Cc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O)C(C)=O
InChIInChI=1S/C20H18O6/c1-3-20(26,10(2)21)9-11-8-14(22)15-16(17(11)23)19(25)13-7-5-4-6-12(13)18(15)24/h4-8,22-23,26H,3,9H2,1-2H3/t20-/m1/s1
InChIKeyHLNGBWRXDJDAGB-HXUWFJFHSA-N
XLogP2.15
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione 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

3-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanenitrile
CID 134937232
2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione
CID 95931121
[(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate
CID 135528716
2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane
CID 70538412
1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione
CID 163112840
1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate
CID 142627071
1-hydroxy-4-propoxy-2-propylanthracene-9,10-dione
CID 102574994
methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate
CID 95931027
1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione
CID 12678915
1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione
CID 21297122
CID 174211187
CID 174211187
1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione
CID 87387452

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione?
The IUPAC name of 2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione (CID 155468795) is 2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione is CC[C@@](O)(Cc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O)C(C)=O.
What is the InChIKey of 2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione?
The InChIKey is HLNGBWRXDJDAGB-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H18O6/c1-3-20(26,10(2)21)9-11-8-14(22)15-16(17(11)23)19(25)13-7-5-4-6-12(13)18(15)24/h4-8,22-23,26H,3,9H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione?
2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione has a molecular weight of 354.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 155468795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).