8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione

C24H18O8 — CID 14237026

IUPAC8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione
SMILESCOC1=CC(=O)c2cc(C)c(-c3c(C)cc(O)c4c3C(=O)C(OC)=CC4=O)c(O)c2C1=O
InChIInChI=1S/C24H18O8/c1-9-5-11-12(25)7-15(31-3)22(28)19(11)24(30)18(9)17-10(2)6-13(26)20-14(27)8-16(32-4)23(29)21(17)20/h5-8,26,30H,1-4H3
InChIKeyXRGYPLFOBQQFFZ-UHFFFAOYSA-N
MW434.40 g/mol
LogP3.20
Rot. Bonds3

About 8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione

8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione (PubChem CID 14237026) has the molecular formula C24H18O8 and a molecular weight of 434.40 g/mol. Its IUPAC name is 8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione
PubChem CID14237026
Molecular FormulaC24H18O8
Molecular Weight434.40 g/mol
Exact Mass434.10
IUPAC Name8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione
SMILESCOC1=CC(=O)c2cc(C)c(-c3c(C)cc(O)c4c3C(=O)C(OC)=CC4=O)c(O)c2C1=O
InChIInChI=1S/C24H18O8/c1-9-5-11-12(25)7-15(31-3)22(28)19(11)24(30)18(9)17-10(2)6-13(26)20-14(27)8-16(32-4)23(29)21(17)20/h5-8,26,30H,1-4H3
InChIKeyXRGYPLFOBQQFFZ-UHFFFAOYSA-N
XLogP3.20
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione?
The IUPAC name of 8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione (CID 14237026) is 8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione.
What is the SMILES notation for 8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione?
The canonical SMILES for 8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione is COC1=CC(=O)c2cc(C)c(-c3c(C)cc(O)c4c3C(=O)C(OC)=CC4=O)c(O)c2C1=O.
What is the InChIKey of 8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione?
The InChIKey is XRGYPLFOBQQFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O8/c1-9-5-11-12(25)7-15(31-3)22(28)19(11)24(30)18(9)17-10(2)6-13(26)20-14(27)8-16(32-4)23(29)21(17)20/h5-8,26,30H,1-4H3.
What are the key properties of 8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione?
8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione has a molecular weight of 434.40 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione is sourced from PubChem (CID 14237026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).