1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione

C16H12O6 — CID 10152

IUPAC1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)c1c(O)c(C)cc(O)c1C2=O
InChIInChI=1S/C16H12O6/c1-6-3-9(17)12-13(14(6)19)15(20)8-4-7(22-2)5-10(18)11(8)16(12)21/h3-5,17-19H,1-2H3
InChIKeyVUUONEBXXLQCQX-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.90
Rot. Bonds1

About 1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione

1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione (PubChem CID 10152) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione
PubChem CID10152
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)c1c(O)c(C)cc(O)c1C2=O
InChIInChI=1S/C16H12O6/c1-6-3-9(17)12-13(14(6)19)15(20)8-4-7(22-2)5-10(18)11(8)16(12)21/h3-5,17-19H,1-2H3
InChIKeyVUUONEBXXLQCQX-UHFFFAOYSA-N
XLogP1.90
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.90
H-Bond Donors ≤ 53
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 1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione?
The IUPAC name of 1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione (CID 10152) is 1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione.
What is the SMILES notation for 1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione?
The canonical SMILES for 1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione is COc1cc(O)c2c(c1)C(=O)c1c(O)c(C)cc(O)c1C2=O.
What is the InChIKey of 1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione?
The InChIKey is VUUONEBXXLQCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6/c1-6-3-9(17)12-13(14(6)19)15(20)8-4-7(22-2)5-10(18)11(8)16(12)21/h3-5,17-19H,1-2H3.
What are the key properties of 1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione?
1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione has a molecular weight of 300.27 g/mol, XLogP of 1.90, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione is sourced from PubChem (CID 10152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).