4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde

C16H10O6 — CID 15559229

IUPAC4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde
SMILESCOc1cc(O)c2c(c1)C(=O)c1cc(C=O)cc(O)c1C2=O
InChIInChI=1S/C16H10O6/c1-22-8-4-10-14(12(19)5-8)16(21)13-9(15(10)20)2-7(6-17)3-11(13)18/h2-6,18-19H,1H3
InChIKeyMCPKJGRRWINKOH-UHFFFAOYSA-N
MW298.25 g/mol
LogP1.69
Rot. Bonds2

About 4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde

4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde (PubChem CID 15559229) has the molecular formula C16H10O6 and a molecular weight of 298.25 g/mol. Its IUPAC name is 4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde.

Molecular Properties

Compound Name4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde
PubChem CID15559229
Molecular FormulaC16H10O6
Molecular Weight298.25 g/mol
Exact Mass298.05
IUPAC Name4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde
SMILESCOc1cc(O)c2c(c1)C(=O)c1cc(C=O)cc(O)c1C2=O
InChIInChI=1S/C16H10O6/c1-22-8-4-10-14(12(19)5-8)16(21)13-9(15(10)20)2-7(6-17)3-11(13)18/h2-6,18-19H,1H3
InChIKeyMCPKJGRRWINKOH-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'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde?
The IUPAC name of 4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde (CID 15559229) is 4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde.
What is the SMILES notation for 4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde?
The canonical SMILES for 4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde is COc1cc(O)c2c(c1)C(=O)c1cc(C=O)cc(O)c1C2=O.
What is the InChIKey of 4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde?
The InChIKey is MCPKJGRRWINKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O6/c1-22-8-4-10-14(12(19)5-8)16(21)13-9(15(10)20)2-7(6-17)3-11(13)18/h2-6,18-19H,1H3.
What are the key properties of 4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde?
4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-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 4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde is sourced from PubChem (CID 15559229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).