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

C15H10O5 — CID 10163

IUPAC1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc(O)c(CO)c2O
InChIInChI=1S/C15H10O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-5,16-17,20H,6H2
InChIKeyAMIDUPFSOUCLQB-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.37
Rot. Bonds1

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

1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione (PubChem CID 10163) has the molecular formula C15H10O5 and a molecular weight of 270.24 g/mol. Its IUPAC name is 1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione
PubChem CID10163
Molecular FormulaC15H10O5
Molecular Weight270.24 g/mol
Exact Mass270.05
IUPAC Name1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc(O)c(CO)c2O
InChIInChI=1S/C15H10O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-5,16-17,20H,6H2
InChIKeyAMIDUPFSOUCLQB-UHFFFAOYSA-N
XLogP1.37
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Chrysophanol
CID 10208
Emodin
CID 3220
Phloretin
CID 4788
Alizarin
CID 6293
Rhein
CID 10168
1,8-Dihydroxyanthraquinone
CID 2950
Anthralin
CID 2202
2,2',4,4'-Tetrahydroxybenzophenone
CID 8571
Purpurin anthraquinone
CID 6683
Physcion
CID 10639
Isoliquiritigenin
CID 638278
Quinizarin
CID 6688

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione?
The IUPAC name of 1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione (CID 10163) is 1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione.
What is the SMILES notation for 1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione?
The canonical SMILES for 1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c1cc(O)c(CO)c2O.
What is the InChIKey of 1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione?
The InChIKey is AMIDUPFSOUCLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-5,16-17,20H,6H2.
What are the key properties of 1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione?
1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione has a molecular weight of 270.24 g/mol, XLogP of 1.37, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione is sourced from PubChem (CID 10163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).