1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propyl acetate

C19H16O6 — CID 15360688

IUPAC1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propyl acetate
SMILESCCC(OC(C)=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16O6/c1-3-14(25-9(2)20)12-8-13(21)15-16(19(12)24)18(23)11-7-5-4-6-10(11)17(15)22/h4-8,14,21,24H,3H2,1-2H3
InChIKeyQORDIWXXZBPXOQ-UHFFFAOYSA-N
MW340.33 g/mol
LogP2.89
Rot. Bonds3

About 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propyl acetate

1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propyl acetate (PubChem CID 15360688) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propyl acetate.

Molecular Properties

Compound Name1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propyl acetate
PubChem CID15360688
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propyl acetate
SMILESCCC(OC(C)=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16O6/c1-3-14(25-9(2)20)12-8-13(21)15-16(19(12)24)18(23)11-7-5-4-6-10(11)17(15)22/h4-8,14,21,24H,3H2,1-2H3
InChIKeyQORDIWXXZBPXOQ-UHFFFAOYSA-N
XLogP2.89
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propyl 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

Rhein
CID 10168
Diacerein
CID 26248
Carmine
CID 14749
Carminic Acid
CID 10255083
Quinizarin
CID 6688
Aloe emodin
CID 10207
Menthyl Salicylate
CID 20055232
Nanaomycin A
CID 442757
1,4-Dihydroxy-2-naphthoic acid
CID 671
Mollugin
CID 124219
eta-Pyrromycinone
CID 120369
Beta-Hydroxyisovalerylshikonin
CID 479502

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propyl acetate?
The IUPAC name of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propyl acetate (CID 15360688) is 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propyl acetate.
What is the SMILES notation for 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propyl acetate?
The canonical SMILES for 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propyl acetate is CCC(OC(C)=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propyl acetate?
The InChIKey is QORDIWXXZBPXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c1-3-14(25-9(2)20)12-8-13(21)15-16(19(12)24)18(23)11-7-5-4-6-10(11)17(15)22/h4-8,14,21,24H,3H2,1-2H3.
What are the key properties of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propyl acetate?
1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propyl acetate has a molecular weight of 340.33 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propyl acetate is sourced from PubChem (CID 15360688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).