1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione

C19H16O5 — CID 86122272

IUPAC1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione
SMILESCC(=O)CCc1c(CO)cc2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16O5/c1-10(21)6-7-12-11(9-20)8-15-16(18(12)23)19(24)14-5-3-2-4-13(14)17(15)22/h2-5,8,20,23H,6-7,9H2,1H3
InChIKeyIXHZSUYKYBHKBL-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.18
Rot. Bonds4

About 1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione

1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione (PubChem CID 86122272) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is 1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione
PubChem CID86122272
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione
SMILESCC(=O)CCc1c(CO)cc2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16O5/c1-10(21)6-7-12-11(9-20)8-15-16(18(12)23)19(24)14-5-3-2-4-13(14)17(15)22/h2-5,8,20,23H,6-7,9H2,1H3
InChIKeyIXHZSUYKYBHKBL-UHFFFAOYSA-N
XLogP2.18
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(hydroxymethyl)-3-methylanthracene-9,10-dione
CID 44633964
1,2,3-trihydroxyanthracene-9,10-dione
CID 11768
2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione
CID 10837601
4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one
CID 23624505
3-(diethylaminomethyl)-1,2-dihydroxyanthracene-9,10-dione
CID 15731144
3-[2-carboxyethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]propanoic acid
CID 67652104
2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;hydrate
CID 153440454
1,2-dihydroxyanthracene-9,10-dione;ethanol
CID 68974663
2-acetyl-1-hydroxyanthracene-9,10-dione
CID 12033048
methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate
CID 14864186
1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione
CID 10516857
2-[4-(carboxylatomethyl)-9,10-dioxoanthracen-2-yl]acetate
CID 153484774

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione?
The IUPAC name of 1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione (CID 86122272) is 1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione is CC(=O)CCc1c(CO)cc2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione?
The InChIKey is IXHZSUYKYBHKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-10(21)6-7-12-11(9-20)8-15-16(18(12)23)19(24)14-5-3-2-4-13(14)17(15)22/h2-5,8,20,23H,6-7,9H2,1H3.
What are the key properties of 1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione?
1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione has a molecular weight of 324.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione is sourced from PubChem (CID 86122272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).