6-(1-hydroxyethenyl)-2,7-dimethoxy-1-methylanthracene-9,10-dione

C19H16O5 — CID 175187827

IUPAC6-(1-hydroxyethenyl)-2,7-dimethoxy-1-methylanthracene-9,10-dione
SMILESC=C(O)c1cc2c(cc1OC)C(=O)c1c(ccc(OC)c1C)C2=O
InChIInChI=1S/C19H16O5/c1-9-15(23-3)6-5-11-17(9)19(22)14-8-16(24-4)12(10(2)20)7-13(14)18(11)21/h5-8,20H,2H2,1,3-4H3
InChIKeyCVEQYVJXFUALJT-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.32
Rot. Bonds3

About 6-(1-hydroxyethenyl)-2,7-dimethoxy-1-methylanthracene-9,10-dione

6-(1-hydroxyethenyl)-2,7-dimethoxy-1-methylanthracene-9,10-dione (PubChem CID 175187827) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is 6-(1-hydroxyethenyl)-2,7-dimethoxy-1-methylanthracene-9,10-dione.

Molecular Properties

Compound Name6-(1-hydroxyethenyl)-2,7-dimethoxy-1-methylanthracene-9,10-dione
PubChem CID175187827
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name6-(1-hydroxyethenyl)-2,7-dimethoxy-1-methylanthracene-9,10-dione
SMILESC=C(O)c1cc2c(cc1OC)C(=O)c1c(ccc(OC)c1C)C2=O
InChIInChI=1S/C19H16O5/c1-9-15(23-3)6-5-11-17(9)19(22)14-8-16(24-4)12(10(2)20)7-13(14)18(11)21/h5-8,20H,2H2,1,3-4H3
InChIKeyCVEQYVJXFUALJT-UHFFFAOYSA-N
XLogP3.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethenyl)-2,7-dimethoxy-1-methylanthracene-9,10-dione?
The IUPAC name of 6-(1-hydroxyethenyl)-2,7-dimethoxy-1-methylanthracene-9,10-dione (CID 175187827) is 6-(1-hydroxyethenyl)-2,7-dimethoxy-1-methylanthracene-9,10-dione.
What is the SMILES notation for 6-(1-hydroxyethenyl)-2,7-dimethoxy-1-methylanthracene-9,10-dione?
The canonical SMILES for 6-(1-hydroxyethenyl)-2,7-dimethoxy-1-methylanthracene-9,10-dione is C=C(O)c1cc2c(cc1OC)C(=O)c1c(ccc(OC)c1C)C2=O.
What is the InChIKey of 6-(1-hydroxyethenyl)-2,7-dimethoxy-1-methylanthracene-9,10-dione?
The InChIKey is CVEQYVJXFUALJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-9-15(23-3)6-5-11-17(9)19(22)14-8-16(24-4)12(10(2)20)7-13(14)18(11)21/h5-8,20H,2H2,1,3-4H3.
What are the key properties of 6-(1-hydroxyethenyl)-2,7-dimethoxy-1-methylanthracene-9,10-dione?
6-(1-hydroxyethenyl)-2,7-dimethoxy-1-methylanthracene-9,10-dione has a molecular weight of 324.33 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxyethenyl)-2,7-dimethoxy-1-methylanthracene-9,10-dione is sourced from PubChem (CID 175187827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).