2-[(2,4-dihydroxyphenyl)methyl]-1,8-dihydroxyanthracene-9,10-dione

C21H14O6 — CID 10316565

IUPAC2-[(2,4-dihydroxyphenyl)methyl]-1,8-dihydroxyanthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c1ccc(Cc1ccc(O)cc1O)c2O
InChIInChI=1S/C21H14O6/c22-12-6-4-10(16(24)9-12)8-11-5-7-14-18(19(11)25)21(27)17-13(20(14)26)2-1-3-15(17)23/h1-7,9,22-25H,8H2
InChIKeyJBYMUURTXIACAF-UHFFFAOYSA-N
MW362.34 g/mol
LogP2.88
Rot. Bonds2

About 2-[(2,4-dihydroxyphenyl)methyl]-1,8-dihydroxyanthracene-9,10-dione

2-[(2,4-dihydroxyphenyl)methyl]-1,8-dihydroxyanthracene-9,10-dione (PubChem CID 10316565) has the molecular formula C21H14O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is 2-[(2,4-dihydroxyphenyl)methyl]-1,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-[(2,4-dihydroxyphenyl)methyl]-1,8-dihydroxyanthracene-9,10-dione
PubChem CID10316565
Molecular FormulaC21H14O6
Molecular Weight362.34 g/mol
Exact Mass362.08
IUPAC Name2-[(2,4-dihydroxyphenyl)methyl]-1,8-dihydroxyanthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c1ccc(Cc1ccc(O)cc1O)c2O
InChIInChI=1S/C21H14O6/c22-12-6-4-10(16(24)9-12)8-11-5-7-14-18(19(11)25)21(27)17-13(20(14)26)2-1-3-15(17)23/h1-7,9,22-25H,8H2
InChIKeyJBYMUURTXIACAF-UHFFFAOYSA-N
XLogP2.88
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-[(2,4-dihydroxyphenyl)methyl]-1,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 2-[(2,4-dihydroxyphenyl)methyl]-1,8-dihydroxyanthracene-9,10-dione (CID 10316565) is 2-[(2,4-dihydroxyphenyl)methyl]-1,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 2-[(2,4-dihydroxyphenyl)methyl]-1,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 2-[(2,4-dihydroxyphenyl)methyl]-1,8-dihydroxyanthracene-9,10-dione is O=C1c2cccc(O)c2C(=O)c2c1ccc(Cc1ccc(O)cc1O)c2O.
What is the InChIKey of 2-[(2,4-dihydroxyphenyl)methyl]-1,8-dihydroxyanthracene-9,10-dione?
The InChIKey is JBYMUURTXIACAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O6/c22-12-6-4-10(16(24)9-12)8-11-5-7-14-18(19(11)25)21(27)17-13(20(14)26)2-1-3-15(17)23/h1-7,9,22-25H,8H2.
What are the key properties of 2-[(2,4-dihydroxyphenyl)methyl]-1,8-dihydroxyanthracene-9,10-dione?
2-[(2,4-dihydroxyphenyl)methyl]-1,8-dihydroxyanthracene-9,10-dione has a molecular weight of 362.34 g/mol, XLogP of 2.88, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dihydroxyphenyl)methyl]-1,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 10316565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).