1,2,3,4,5-pentahydroxyanthracene-9,10-dione

C14H8O7 — CID 23056177

IUPAC1,2,3,4,5-pentahydroxyanthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)c(O)c(O)c(O)c21
InChIInChI=1S/C14H8O7/c15-5-3-1-2-4-6(5)10(17)8-7(9(4)16)11(18)13(20)14(21)12(8)19/h1-3,15,18-21H
InChIKeyKAIBLMMCFUZWGF-UHFFFAOYSA-N
MW288.21 g/mol
LogP0.99
Rot. Bonds

About 1,2,3,4,5-pentahydroxyanthracene-9,10-dione

1,2,3,4,5-pentahydroxyanthracene-9,10-dione (PubChem CID 23056177) has the molecular formula C14H8O7 and a molecular weight of 288.21 g/mol. Its IUPAC name is 1,2,3,4,5-pentahydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,2,3,4,5-pentahydroxyanthracene-9,10-dione
PubChem CID23056177
Molecular FormulaC14H8O7
Molecular Weight288.21 g/mol
Exact Mass288.03
IUPAC Name1,2,3,4,5-pentahydroxyanthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)c(O)c(O)c(O)c21
InChIInChI=1S/C14H8O7/c15-5-3-1-2-4-6(5)10(17)8-7(9(4)16)11(18)13(20)14(21)12(8)19/h1-3,15,18-21H
InChIKeyKAIBLMMCFUZWGF-UHFFFAOYSA-N
XLogP0.99
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentahydroxyanthracene-9,10-dione?
The IUPAC name of 1,2,3,4,5-pentahydroxyanthracene-9,10-dione (CID 23056177) is 1,2,3,4,5-pentahydroxyanthracene-9,10-dione.
What is the SMILES notation for 1,2,3,4,5-pentahydroxyanthracene-9,10-dione?
The canonical SMILES for 1,2,3,4,5-pentahydroxyanthracene-9,10-dione is O=C1c2cccc(O)c2C(=O)c2c(O)c(O)c(O)c(O)c21.
What is the InChIKey of 1,2,3,4,5-pentahydroxyanthracene-9,10-dione?
The InChIKey is KAIBLMMCFUZWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O7/c15-5-3-1-2-4-6(5)10(17)8-7(9(4)16)11(18)13(20)14(21)12(8)19/h1-3,15,18-21H.
What are the key properties of 1,2,3,4,5-pentahydroxyanthracene-9,10-dione?
1,2,3,4,5-pentahydroxyanthracene-9,10-dione has a molecular weight of 288.21 g/mol, XLogP of 0.99, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentahydroxyanthracene-9,10-dione is sourced from PubChem (CID 23056177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).