1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione

C16H12O6 — CID 21437455

IUPAC1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
SMILESCOc1ccc(OC)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C16H12O6/c1-21-9-5-6-10(22-2)14-13(9)15(19)11-7(17)3-4-8(18)12(11)16(14)20/h3-6,17-18H,1-2H3
InChIKeyWCXKKSLEUONKJB-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.89
Rot. Bonds2

About 1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione

1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione (PubChem CID 21437455) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
PubChem CID21437455
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
SMILESCOc1ccc(OC)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C16H12O6/c1-21-9-5-6-10(22-2)14-13(9)15(19)11-7(17)3-4-8(18)12(11)16(14)20/h3-6,17-18H,1-2H3
InChIKeyWCXKKSLEUONKJB-UHFFFAOYSA-N
XLogP1.89
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione?
The IUPAC name of 1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione (CID 21437455) is 1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione.
What is the SMILES notation for 1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione?
The canonical SMILES for 1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione is COc1ccc(OC)c2c1C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione?
The InChIKey is WCXKKSLEUONKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6/c1-21-9-5-6-10(22-2)14-13(9)15(19)11-7(17)3-4-8(18)12(11)16(14)20/h3-6,17-18H,1-2H3.
What are the key properties of 1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione?
1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione has a molecular weight of 300.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione is sourced from PubChem (CID 21437455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).