9-hydroxy-5,8-dimethoxyphenanthrene-1,4-dione

C16H12O5 — CID 23251757

IUPAC9-hydroxy-5,8-dimethoxyphenanthrene-1,4-dione
SMILESCOc1ccc(OC)c2c3c(cc(O)c12)C(=O)C=CC3=O
InChIInChI=1S/C16H12O5/c1-20-12-5-6-13(21-2)16-14-8(7-11(19)15(12)16)9(17)3-4-10(14)18/h3-7,19H,1-2H3
InChIKeyHBJOXUGRAADXAU-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.50
Rot. Bonds2

About 9-hydroxy-5,8-dimethoxyphenanthrene-1,4-dione

9-hydroxy-5,8-dimethoxyphenanthrene-1,4-dione (PubChem CID 23251757) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 9-hydroxy-5,8-dimethoxyphenanthrene-1,4-dione.

Molecular Properties

Compound Name9-hydroxy-5,8-dimethoxyphenanthrene-1,4-dione
PubChem CID23251757
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name9-hydroxy-5,8-dimethoxyphenanthrene-1,4-dione
SMILESCOc1ccc(OC)c2c3c(cc(O)c12)C(=O)C=CC3=O
InChIInChI=1S/C16H12O5/c1-20-12-5-6-13(21-2)16-14-8(7-11(19)15(12)16)9(17)3-4-10(14)18/h3-7,19H,1-2H3
InChIKeyHBJOXUGRAADXAU-UHFFFAOYSA-N
XLogP2.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-5,8-dimethoxyphenanthrene-1,4-dione?
The IUPAC name of 9-hydroxy-5,8-dimethoxyphenanthrene-1,4-dione (CID 23251757) is 9-hydroxy-5,8-dimethoxyphenanthrene-1,4-dione.
What is the SMILES notation for 9-hydroxy-5,8-dimethoxyphenanthrene-1,4-dione?
The canonical SMILES for 9-hydroxy-5,8-dimethoxyphenanthrene-1,4-dione is COc1ccc(OC)c2c3c(cc(O)c12)C(=O)C=CC3=O.
What is the InChIKey of 9-hydroxy-5,8-dimethoxyphenanthrene-1,4-dione?
The InChIKey is HBJOXUGRAADXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c1-20-12-5-6-13(21-2)16-14-8(7-11(19)15(12)16)9(17)3-4-10(14)18/h3-7,19H,1-2H3.
What are the key properties of 9-hydroxy-5,8-dimethoxyphenanthrene-1,4-dione?
9-hydroxy-5,8-dimethoxyphenanthrene-1,4-dione has a molecular weight of 284.27 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-5,8-dimethoxyphenanthrene-1,4-dione is sourced from PubChem (CID 23251757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).