1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione

C15H10O6 — CID 71325692

IUPAC1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione
SMILESCc1c(O)c(O)c2c(c1O)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C15H10O6/c1-5-11(17)9-10(15(21)12(5)18)14(20)8-6(13(9)19)3-2-4-7(8)16/h2-4,16-18,21H,1H3
InChIKeyISLPQMKIYJEMAP-UHFFFAOYSA-N
MW286.24 g/mol
LogP1.59
Rot. Bonds

About 1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione

1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione (PubChem CID 71325692) has the molecular formula C15H10O6 and a molecular weight of 286.24 g/mol. Its IUPAC name is 1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione.

Molecular Properties

Compound Name1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione
PubChem CID71325692
Molecular FormulaC15H10O6
Molecular Weight286.24 g/mol
Exact Mass286.05
IUPAC Name1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione
SMILESCc1c(O)c(O)c2c(c1O)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C15H10O6/c1-5-11(17)9-10(15(21)12(5)18)14(20)8-6(13(9)19)3-2-4-7(8)16/h2-4,16-18,21H,1H3
InChIKeyISLPQMKIYJEMAP-UHFFFAOYSA-N
XLogP1.59
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione?
The IUPAC name of 1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione (CID 71325692) is 1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione.
What is the SMILES notation for 1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione?
The canonical SMILES for 1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione is Cc1c(O)c(O)c2c(c1O)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione?
The InChIKey is ISLPQMKIYJEMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O6/c1-5-11(17)9-10(15(21)12(5)18)14(20)8-6(13(9)19)3-2-4-7(8)16/h2-4,16-18,21H,1H3.
What are the key properties of 1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione?
1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione has a molecular weight of 286.24 g/mol, XLogP of 1.59, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione is sourced from PubChem (CID 71325692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).