diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol

C40H60O19S — CID 158824525

IUPACdiethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol
SMILESC.CCOC(=O)CCC(C(C)=O)C(=O)OCC.CCOC(=O)CCc1c(C)c2cc(OCCOC)c(O)cc2oc1=O.COCCOc1ccc(O)cc1O.CS(=O)(=O)O
InChIInChI=1S/C18H22O7.C11H18O5.C9H12O4.CH4O3S.CH4/c1-4-23-17(20)6-5-12-11(2)13-9-16(24-8-7-22-3)14(19)10-15(13)25-18(12)21;1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2;1-12-4-5-13-9-3-2-7(10)6-8(9)11;1-5(2,3)4;/h9-10,19H,4-8H2,1-3H3;9H,4-7H2,1-3H3;2-3,6,10-11H,4-5H2,1H3;1H3,(H,2,3,4);1H4
InChIKeyGISJGIZBACETOD-UHFFFAOYSA-N
MW876.97 g/mol
LogP4.69
Rot. Bonds19

About diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol

diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol (PubChem CID 158824525) has the molecular formula C40H60O19S and a molecular weight of 876.97 g/mol. Its IUPAC name is diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol.

Molecular Properties

Compound Namediethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol
PubChem CID158824525
Molecular FormulaC40H60O19S
Molecular Weight876.97 g/mol
Exact Mass876.34
IUPAC Namediethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol
SMILESC.CCOC(=O)CCC(C(C)=O)C(=O)OCC.CCOC(=O)CCc1c(C)c2cc(OCCOC)c(O)cc2oc1=O.COCCOc1ccc(O)cc1O.CS(=O)(=O)O
InChIInChI=1S/C18H22O7.C11H18O5.C9H12O4.CH4O3S.CH4/c1-4-23-17(20)6-5-12-11(2)13-9-16(24-8-7-22-3)14(19)10-15(13)25-18(12)21;1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2;1-12-4-5-13-9-3-2-7(10)6-8(9)11;1-5(2,3)4;/h9-10,19H,4-8H2,1-3H3;9H,4-7H2,1-3H3;2-3,6,10-11H,4-5H2,1H3;1H3,(H,2,3,4);1H4
InChIKeyGISJGIZBACETOD-UHFFFAOYSA-N
XLogP4.69
TPSA278.16 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.97
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol 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

diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-4-methyl-6-(2-morpholin-4-ylethoxy)-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-morpholin-4-ylethoxy)benzene-1,3-diol
CID 161218136
ethyl 3-[6-[acetyl(methyl)amino]-7-hydroxy-4-methyl-2-oxochromen-3-yl]propanoate;ethyl 3-[7-hydroxy-4-methyl-6-(methylamino)-2-oxochromen-3-yl]propanoate;methane
CID 161409889
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
CID 5417098
3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one
CID 19927645
ethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane
CID 159885539
ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate
CID 1296035
ethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate
CID 666172
7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde
CID 157173329
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
ethyl 3-[5-amino-2-(2-methoxyethoxy)phenyl]propanoate
CID 146676304
4-butoxy-N'-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyl]-3-methoxybenzohydrazide
CID 24531696

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol?
The IUPAC name of diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol (CID 158824525) is diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol.
What is the SMILES notation for diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol?
The canonical SMILES for diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol is C.CCOC(=O)CCC(C(C)=O)C(=O)OCC.CCOC(=O)CCc1c(C)c2cc(OCCOC)c(O)cc2oc1=O.COCCOc1ccc(O)cc1O.CS(=O)(=O)O.
What is the InChIKey of diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol?
The InChIKey is GISJGIZBACETOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7.C11H18O5.C9H12O4.CH4O3S.CH4/c1-4-23-17(20)6-5-12-11(2)13-9-16(24-8-7-22-3)14(19)10-15(13)25-18(12)21;1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2;1-12-4-5-13-9-3-2-7(10)6-8(9)11;1-5(2,3)4;/h9-10,19H,4-8H2,1-3H3;9H,4-7H2,1-3H3;2-3,6,10-11H,4-5H2,1H3;1H3,(H,2,3,4);1H4.
What are the key properties of diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol?
diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol has a molecular weight of 876.97 g/mol, XLogP of 4.69, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol is sourced from PubChem (CID 158824525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).