6-carboxy-2,4-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-olate

C16H13O8- — CID 102514981

IUPAC6-carboxy-2,4-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-olate
SMILESCOc1cc(OC)c2c(c1[O-])C(=O)C(CC(C)=O)=C(C(=O)O)C2=O
InChIInChI=1S/C16H14O8/c1-6(17)4-7-10(16(21)22)15(20)11-8(23-2)5-9(24-3)14(19)12(11)13(7)18/h5,19H,4H2,1-3H3,(H,21,22)/p-1
InChIKeyHAWLFWNWPUHWPQ-UHFFFAOYSA-M
MW333.27 g/mol
LogP0.52
Rot. Bonds5

About 6-carboxy-2,4-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-olate

6-carboxy-2,4-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-olate (PubChem CID 102514981) has the molecular formula C16H13O8- and a molecular weight of 333.27 g/mol. Its IUPAC name is 6-carboxy-2,4-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-olate.

Molecular Properties

Compound Name6-carboxy-2,4-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-olate
PubChem CID102514981
Molecular FormulaC16H13O8-
Molecular Weight333.27 g/mol
Exact Mass333.06
IUPAC Name6-carboxy-2,4-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-olate
SMILESCOc1cc(OC)c2c(c1[O-])C(=O)C(CC(C)=O)=C(C(=O)O)C2=O
InChIInChI=1S/C16H14O8/c1-6(17)4-7-10(16(21)22)15(20)11-8(23-2)5-9(24-3)14(19)12(11)13(7)18/h5,19H,4H2,1-3H3,(H,21,22)/p-1
InChIKeyHAWLFWNWPUHWPQ-UHFFFAOYSA-M
XLogP0.52
TPSA130.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

8-hydroxy-5-[4-hydroxy-2,6-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-yl]-2,6-dimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
CID 164619101
6-(hydroxymethyl)-2,5,8-trimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
CID 15082047
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
1-(2,4-dimethoxy-5-methylphenyl)propan-2-one
CID 24721213
2-carboxy-4,5-dimethoxyphenolate
CID 86306376
4,6-dimethoxy-1-(2-oxopropyl)indole-2,3-dione
CID 12581011
1-[2-methoxy-5-(methoxymethyl)phenyl]propan-2-one
CID 83883722
(4,5-dimethoxy-2-phenacylphenyl) acetate
CID 70083243
methyl 2-[8-[2,4-dimethoxy-7-(2-methoxy-2-oxoethyl)-5,6-dioxonaphthalen-1-yl]-5,7-dimethoxy-3,4-dioxonaphthalen-2-yl]acetate
CID 14973093
1-[3-methoxy-2-(2-methoxyphenyl)phenyl]propan-2-one
CID 56654613
1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione
CID 86099558
5-(fluoromethyl)-2,4-dimethoxybenzoic acid
CID 84680158

Frequently Asked Questions

What is the IUPAC name of 6-carboxy-2,4-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-olate?
The IUPAC name of 6-carboxy-2,4-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-olate (CID 102514981) is 6-carboxy-2,4-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-olate.
What is the SMILES notation for 6-carboxy-2,4-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-olate?
The canonical SMILES for 6-carboxy-2,4-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-olate is COc1cc(OC)c2c(c1[O-])C(=O)C(CC(C)=O)=C(C(=O)O)C2=O.
What is the InChIKey of 6-carboxy-2,4-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-olate?
The InChIKey is HAWLFWNWPUHWPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14O8/c1-6(17)4-7-10(16(21)22)15(20)11-8(23-2)5-9(24-3)14(19)12(11)13(7)18/h5,19H,4H2,1-3H3,(H,21,22)/p-1.
What are the key properties of 6-carboxy-2,4-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-olate?
6-carboxy-2,4-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-olate has a molecular weight of 333.27 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carboxy-2,4-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-olate is sourced from PubChem (CID 102514981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).