5,6,7-trimethoxy-3-methyl-2,5-dihydroanthracene-1,9-dione

C18H18O5 — CID 19926681

IUPAC5,6,7-trimethoxy-3-methyl-2,5-dihydroanthracene-1,9-dione
SMILESCOC1=C(OC)C(OC)C2=CC3=C(C(=O)CC(C)=C3)C(=O)C2=C1
InChIInChI=1S/C18H18O5/c1-9-5-10-7-12-11(16(20)15(10)13(19)6-9)8-14(21-2)18(23-4)17(12)22-3/h5,7-8,17H,6H2,1-4H3
InChIKeyQXDGTBSKYGRDTK-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.17
Rot. Bonds3

About 5,6,7-trimethoxy-3-methyl-2,5-dihydroanthracene-1,9-dione

5,6,7-trimethoxy-3-methyl-2,5-dihydroanthracene-1,9-dione (PubChem CID 19926681) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 5,6,7-trimethoxy-3-methyl-2,5-dihydroanthracene-1,9-dione.

Molecular Properties

Compound Name5,6,7-trimethoxy-3-methyl-2,5-dihydroanthracene-1,9-dione
PubChem CID19926681
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name5,6,7-trimethoxy-3-methyl-2,5-dihydroanthracene-1,9-dione
SMILESCOC1=C(OC)C(OC)C2=CC3=C(C(=O)CC(C)=C3)C(=O)C2=C1
InChIInChI=1S/C18H18O5/c1-9-5-10-7-12-11(16(20)15(10)13(19)6-9)8-14(21-2)18(23-4)17(12)22-3/h5,7-8,17H,6H2,1-4H3
InChIKeyQXDGTBSKYGRDTK-UHFFFAOYSA-N
XLogP2.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethoxy-3-methyl-2,5-dihydroanthracene-1,9-dione?
The IUPAC name of 5,6,7-trimethoxy-3-methyl-2,5-dihydroanthracene-1,9-dione (CID 19926681) is 5,6,7-trimethoxy-3-methyl-2,5-dihydroanthracene-1,9-dione.
What is the SMILES notation for 5,6,7-trimethoxy-3-methyl-2,5-dihydroanthracene-1,9-dione?
The canonical SMILES for 5,6,7-trimethoxy-3-methyl-2,5-dihydroanthracene-1,9-dione is COC1=C(OC)C(OC)C2=CC3=C(C(=O)CC(C)=C3)C(=O)C2=C1.
What is the InChIKey of 5,6,7-trimethoxy-3-methyl-2,5-dihydroanthracene-1,9-dione?
The InChIKey is QXDGTBSKYGRDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-9-5-10-7-12-11(16(20)15(10)13(19)6-9)8-14(21-2)18(23-4)17(12)22-3/h5,7-8,17H,6H2,1-4H3.
What are the key properties of 5,6,7-trimethoxy-3-methyl-2,5-dihydroanthracene-1,9-dione?
5,6,7-trimethoxy-3-methyl-2,5-dihydroanthracene-1,9-dione has a molecular weight of 314.34 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxy-3-methyl-2,5-dihydroanthracene-1,9-dione is sourced from PubChem (CID 19926681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).