1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde

C15H8O6 — CID 5320212

IUPAC1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde
SMILESO=Cc1c(O)cc2c(c1O)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C15H8O6/c16-5-8-10(18)4-7-12(15(8)21)13(19)6-2-1-3-9(17)11(6)14(7)20/h1-5,17-18,21H
InChIKeyZLTPIJXBXKYZKU-UHFFFAOYSA-N
MW284.22 g/mol
LogP1.39
Rot. Bonds1

About 1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde

1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde (PubChem CID 5320212) has the molecular formula C15H8O6 and a molecular weight of 284.22 g/mol. Its IUPAC name is 1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde.

Molecular Properties

Compound Name1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde
PubChem CID5320212
Molecular FormulaC15H8O6
Molecular Weight284.22 g/mol
Exact Mass284.03
IUPAC Name1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde
SMILESO=Cc1c(O)cc2c(c1O)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C15H8O6/c16-5-8-10(18)4-7-12(15(8)21)13(19)6-2-1-3-9(17)11(6)14(7)20/h1-5,17-18,21H
InChIKeyZLTPIJXBXKYZKU-UHFFFAOYSA-N
XLogP1.39
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde?
The IUPAC name of 1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde (CID 5320212) is 1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde.
What is the SMILES notation for 1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde?
The canonical SMILES for 1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde is O=Cc1c(O)cc2c(c1O)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde?
The InChIKey is ZLTPIJXBXKYZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8O6/c16-5-8-10(18)4-7-12(15(8)21)13(19)6-2-1-3-9(17)11(6)14(7)20/h1-5,17-18,21H.
What are the key properties of 1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde?
1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde has a molecular weight of 284.22 g/mol, XLogP of 1.39, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde is sourced from PubChem (CID 5320212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).