6-hydroxy-5-methoxy-3-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione

C24H18O7 — CID 66553900

IUPAC6-hydroxy-5-methoxy-3-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione
SMILESCOc1cc(C)cc2c1C(=O)C=C(C1=C(C)C(=O)c3ccc(O)c(OC)c3C1=O)C2=O
InChIInChI=1S/C24H18O7/c1-10-7-13-19(17(8-10)30-3)16(26)9-14(22(13)28)18-11(2)21(27)12-5-6-15(25)24(31-4)20(12)23(18)29/h5-9,25H,1-4H3
InChIKeyWNJLSOROQWHGIS-UHFFFAOYSA-N
MW418.40 g/mol
LogP3.42
Rot. Bonds3

About 6-hydroxy-5-methoxy-3-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione

6-hydroxy-5-methoxy-3-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione (PubChem CID 66553900) has the molecular formula C24H18O7 and a molecular weight of 418.40 g/mol. Its IUPAC name is 6-hydroxy-5-methoxy-3-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-methoxy-3-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione
PubChem CID66553900
Molecular FormulaC24H18O7
Molecular Weight418.40 g/mol
Exact Mass418.11
IUPAC Name6-hydroxy-5-methoxy-3-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione
SMILESCOc1cc(C)cc2c1C(=O)C=C(C1=C(C)C(=O)c3ccc(O)c(OC)c3C1=O)C2=O
InChIInChI=1S/C24H18O7/c1-10-7-13-19(17(8-10)30-3)16(26)9-14(22(13)28)18-11(2)21(27)12-5-6-15(25)24(31-4)20(12)23(18)29/h5-9,25H,1-4H3
InChIKeyWNJLSOROQWHGIS-UHFFFAOYSA-N
XLogP3.42
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-hydroxy-5-methoxy-3-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione?
The IUPAC name of 6-hydroxy-5-methoxy-3-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione (CID 66553900) is 6-hydroxy-5-methoxy-3-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione.
What is the SMILES notation for 6-hydroxy-5-methoxy-3-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione?
The canonical SMILES for 6-hydroxy-5-methoxy-3-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione is COc1cc(C)cc2c1C(=O)C=C(C1=C(C)C(=O)c3ccc(O)c(OC)c3C1=O)C2=O.
What is the InChIKey of 6-hydroxy-5-methoxy-3-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione?
The InChIKey is WNJLSOROQWHGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O7/c1-10-7-13-19(17(8-10)30-3)16(26)9-14(22(13)28)18-11(2)21(27)12-5-6-15(25)24(31-4)20(12)23(18)29/h5-9,25H,1-4H3.
What are the key properties of 6-hydroxy-5-methoxy-3-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione?
6-hydroxy-5-methoxy-3-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione has a molecular weight of 418.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-methoxy-3-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione is sourced from PubChem (CID 66553900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).