ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate;sulfuric acid

C25H32O12S — CID 67913976

IUPACethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate;sulfuric acid
SMILESCCOC(=O)C1C(C)C(=O)c2cc(OC)c(OC)cc2C1c1cc(OC)c(OC)c(OC)c1.O=S(=O)(O)O
InChIInChI=1S/C25H30O8.H2O4S/c1-8-33-25(27)21-13(2)23(26)16-12-18(29-4)17(28-3)11-15(16)22(21)14-9-19(30-5)24(32-7)20(10-14)31-6;1-5(2,3)4/h9-13,21-22H,8H2,1-7H3;(H2,1,2,3,4)
InChIKeyMMDRLDGVQYZYHQ-UHFFFAOYSA-N
MW556.59 g/mol
LogP3.22
Rot. Bonds8

About ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate;sulfuric acid

ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate;sulfuric acid (PubChem CID 67913976) has the molecular formula C25H32O12S and a molecular weight of 556.59 g/mol. Its IUPAC name is ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate;sulfuric acid.

Molecular Properties

Compound Nameethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate;sulfuric acid
PubChem CID67913976
Molecular FormulaC25H32O12S
Molecular Weight556.59 g/mol
Exact Mass556.16
IUPAC Nameethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate;sulfuric acid
SMILESCCOC(=O)C1C(C)C(=O)c2cc(OC)c(OC)cc2C1c1cc(OC)c(OC)c(OC)c1.O=S(=O)(O)O
InChIInChI=1S/C25H30O8.H2O4S/c1-8-33-25(27)21-13(2)23(26)16-12-18(29-4)17(28-3)11-15(16)22(21)14-9-19(30-5)24(32-7)20(10-14)31-6;1-5(2,3)4/h9-13,21-22H,8H2,1-7H3;(H2,1,2,3,4)
InChIKeyMMDRLDGVQYZYHQ-UHFFFAOYSA-N
XLogP3.22
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate;sulfuric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1R,2S)-4-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 11102575
ethyl (1S,2S,3Z)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethylidene)-6,7-dimethoxy-4-oxo-1,2-dihydronaphthalene-2-carboxylate
CID 92537482
methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate
CID 10696287
ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 85323413
ethyl (4S)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 7909677
ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate
CID 119054760
ethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate
CID 139835190
dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate
CID 122215201
ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate
CID 76526167
ethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate
CID 9286947
ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
CID 8529703
(1S,2S,3S,4R)-3-(aminomethyl)-4-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 18606764

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate;sulfuric acid?
The IUPAC name of ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate;sulfuric acid (CID 67913976) is ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate;sulfuric acid.
What is the SMILES notation for ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate;sulfuric acid?
The canonical SMILES for ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate;sulfuric acid is CCOC(=O)C1C(C)C(=O)c2cc(OC)c(OC)cc2C1c1cc(OC)c(OC)c(OC)c1.O=S(=O)(O)O.
What is the InChIKey of ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate;sulfuric acid?
The InChIKey is MMDRLDGVQYZYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O8.H2O4S/c1-8-33-25(27)21-13(2)23(26)16-12-18(29-4)17(28-3)11-15(16)22(21)14-9-19(30-5)24(32-7)20(10-14)31-6;1-5(2,3)4/h9-13,21-22H,8H2,1-7H3;(H2,1,2,3,4).
What are the key properties of ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate;sulfuric acid?
ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate;sulfuric acid has a molecular weight of 556.59 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate;sulfuric acid is sourced from PubChem (CID 67913976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).