9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid

C18H14O6 — CID 141238294

IUPAC9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cc3ccc4c(c3c2cc1OC)OCO4
InChIInChI=1S/C18H14O6/c1-21-14-6-10-11(7-15(14)22-2)16-9(5-12(10)18(19)20)3-4-13-17(16)24-8-23-13/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyVLXZVWZPCQXJOS-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.44
Rot. Bonds3

About 9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid

9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid (PubChem CID 141238294) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is 9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid.

Molecular Properties

Compound Name9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid
PubChem CID141238294
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Name9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cc3ccc4c(c3c2cc1OC)OCO4
InChIInChI=1S/C18H14O6/c1-21-14-6-10-11(7-15(14)22-2)16-9(5-12(10)18(19)20)3-4-13-17(16)24-8-23-13/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyVLXZVWZPCQXJOS-UHFFFAOYSA-N
XLogP3.44
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid
CID 141397610
9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
CID 5273805
16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxylic acid
CID 67471896
2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid
CID 117321217
[8-(acetyloxymethyl)-9-(4-hydroxy-3-methoxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate
CID 71583984
5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid
CID 117411816
12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one
CID 166628163
7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid
CID 630392
3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
CID 117383405
4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117348701
3-methoxyphenanthrene-2-carboxylic acid
CID 44721157
2-methoxyethyl 4-[4,5-dimethoxy-2-(2-methoxyethoxycarbonyl)phenyl]-1,3-benzodioxole-5-carboxylate
CID 15680274

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid?
The IUPAC name of 9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid (CID 141238294) is 9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid.
What is the SMILES notation for 9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid?
The canonical SMILES for 9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid is COc1cc2c(C(=O)O)cc3ccc4c(c3c2cc1OC)OCO4.
What is the InChIKey of 9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid?
The InChIKey is VLXZVWZPCQXJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6/c1-21-14-6-10-11(7-15(14)22-2)16-9(5-12(10)18(19)20)3-4-13-17(16)24-8-23-13/h3-7H,8H2,1-2H3,(H,19,20).
What are the key properties of 9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid?
9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid has a molecular weight of 326.30 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid is sourced from PubChem (CID 141238294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).