5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde

C16H10O6 — CID 139659317

IUPAC5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde
SMILESCOc1ccc(C=O)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C16H10O6/c1-22-10-5-2-7(6-17)11-14(10)16(21)13-9(19)4-3-8(18)12(13)15(11)20/h2-6,18-19H,1H3
InChIKeyMGLDMZCHZPFFEA-UHFFFAOYSA-N
MW298.25 g/mol
LogP1.69
Rot. Bonds2

About 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde

5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde (PubChem CID 139659317) has the molecular formula C16H10O6 and a molecular weight of 298.25 g/mol. Its IUPAC name is 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde.

Molecular Properties

Compound Name5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde
PubChem CID139659317
Molecular FormulaC16H10O6
Molecular Weight298.25 g/mol
Exact Mass298.05
IUPAC Name5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde
SMILESCOc1ccc(C=O)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C16H10O6/c1-22-10-5-2-7(6-17)11-14(10)16(21)13-9(19)4-3-8(18)12(13)15(11)20/h2-6,18-19H,1H3
InChIKeyMGLDMZCHZPFFEA-UHFFFAOYSA-N
XLogP1.69
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde?
The IUPAC name of 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde (CID 139659317) is 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde.
What is the SMILES notation for 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde?
The canonical SMILES for 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde is COc1ccc(C=O)c2c1C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde?
The InChIKey is MGLDMZCHZPFFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O6/c1-22-10-5-2-7(6-17)11-14(10)16(21)13-9(19)4-3-8(18)12(13)15(11)20/h2-6,18-19H,1H3.
What are the key properties of 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde?
5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde has a molecular weight of 298.25 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde is sourced from PubChem (CID 139659317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).