7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione

C16H12O5 — CID 23251770

IUPAC7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione
SMILESCOC1=CC(=O)c2ccc3c(OC)c(O)ccc3c2C1=O
InChIInChI=1S/C16H12O5/c1-20-13-7-12(18)10-4-3-9-8(14(10)15(13)19)5-6-11(17)16(9)21-2/h3-7,17H,1-2H3
InChIKeyDMWKNIDGLVUMGV-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.46
Rot. Bonds2

About 7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione

7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione (PubChem CID 23251770) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione.

Molecular Properties

Compound Name7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione
PubChem CID23251770
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione
SMILESCOC1=CC(=O)c2ccc3c(OC)c(O)ccc3c2C1=O
InChIInChI=1S/C16H12O5/c1-20-13-7-12(18)10-4-3-9-8(14(10)15(13)19)5-6-11(17)16(9)21-2/h3-7,17H,1-2H3
InChIKeyDMWKNIDGLVUMGV-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
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 7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione?
The IUPAC name of 7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione (CID 23251770) is 7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione.
What is the SMILES notation for 7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione?
The canonical SMILES for 7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione is COC1=CC(=O)c2ccc3c(OC)c(O)ccc3c2C1=O.
What is the InChIKey of 7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione?
The InChIKey is DMWKNIDGLVUMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c1-20-13-7-12(18)10-4-3-9-8(14(10)15(13)19)5-6-11(17)16(9)21-2/h3-7,17H,1-2H3.
What are the key properties of 7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione?
7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione has a molecular weight of 284.27 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione is sourced from PubChem (CID 23251770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).