ethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate

C21H22O9S — CID 142804053

IUPACethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate
SMILESCC.COc1c(C(=O)/C=C/c2cccc(OS(=O)(=O)O)c2)c(O)c(OC)c2occc12
InChIInChI=1S/C19H16O9S.C2H6/c1-25-17-13-8-9-27-18(13)19(26-2)16(21)15(17)14(20)7-6-11-4-3-5-12(10-11)28-29(22,23)24;1-2/h3-10,21H,1-2H3,(H,22,23,24);1-2H3/b7-6+;
InChIKeyGMGYDHUHZUSVTD-UHDJGPCESA-N
MW450.47 g/mol
LogP4.26
Rot. Bonds7

About ethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate

ethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate (PubChem CID 142804053) has the molecular formula C21H22O9S and a molecular weight of 450.47 g/mol. Its IUPAC name is ethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Nameethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate
PubChem CID142804053
Molecular FormulaC21H22O9S
Molecular Weight450.47 g/mol
Exact Mass450.10
IUPAC Nameethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate
SMILESCC.COc1c(C(=O)/C=C/c2cccc(OS(=O)(=O)O)c2)c(O)c(OC)c2occc12
InChIInChI=1S/C19H16O9S.C2H6/c1-25-17-13-8-9-27-18(13)19(26-2)16(21)15(17)14(20)7-6-11-4-3-5-12(10-11)28-29(22,23)24;1-2/h3-10,21H,1-2H3,(H,22,23,24);1-2H3/b7-6+;
InChIKeyGMGYDHUHZUSVTD-UHDJGPCESA-N
XLogP4.26
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze ethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate 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

difluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid
CID 72625920
(E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
CID 5348764
(E)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 14470492
2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid
CID 72625948
(E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
CID 166738220
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 135304981
[3-[(E)-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate
CID 131838907
1-(4-hydroxy-6-methoxy-1-benzofuran-7-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 74033529
3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one
CID 74819196
(E)-1-(2,4-dihydroxy-3-methoxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 44613798
1-(2,4-dihydroxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 53405565
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790

Frequently Asked Questions

What is the IUPAC name of ethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate?
The IUPAC name of ethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate (CID 142804053) is ethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate.
What is the SMILES notation for ethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate?
The canonical SMILES for ethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate is CC.COc1c(C(=O)/C=C/c2cccc(OS(=O)(=O)O)c2)c(O)c(OC)c2occc12.
What is the InChIKey of ethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate?
The InChIKey is GMGYDHUHZUSVTD-UHDJGPCESA-N. The full InChI is InChI=1S/C19H16O9S.C2H6/c1-25-17-13-8-9-27-18(13)19(26-2)16(21)15(17)14(20)7-6-11-4-3-5-12(10-11)28-29(22,23)24;1-2/h3-10,21H,1-2H3,(H,22,23,24);1-2H3/b7-6+;.
What are the key properties of ethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate?
ethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate has a molecular weight of 450.47 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate is sourced from PubChem (CID 142804053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).