2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

C23H31NO10S — CID 54438668

IUPAC2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(OS(=O)(=O)O)c1CC=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIInChI=1S/C23H31NO10S/c1-15(5-7-19(25)32-13-10-24-8-11-31-12-9-24)4-6-17-21(30-3)16(2)18-14-33-23(26)20(18)22(17)34-35(27,28)29/h4H,5-14H2,1-3H3,(H,27,28,29)
InChIKeyWMNOUTARELGUPW-UHFFFAOYSA-N
MW513.57 g/mol
LogP2.00
Rot. Bonds11

About 2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (PubChem CID 54438668) has the molecular formula C23H31NO10S and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
PubChem CID54438668
Molecular FormulaC23H31NO10S
Molecular Weight513.57 g/mol
Exact Mass513.17
IUPAC Name2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(OS(=O)(=O)O)c1CC=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIInChI=1S/C23H31NO10S/c1-15(5-7-19(25)32-13-10-24-8-11-31-12-9-24)4-6-17-21(30-3)16(2)18-14-33-23(26)20(18)22(17)34-35(27,28)29/h4H,5-14H2,1-3H3,(H,27,28,29)
InChIKeyWMNOUTARELGUPW-UHFFFAOYSA-N
XLogP2.00
TPSA137.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate 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

3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate
CID 66923605
1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate
CID 54003499
2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride
CID 14518745
2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 156526482
2-morpholin-4-ylethyl 6-[4-(benzenecarbonothioyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54204353
[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 2,4,4-trimethylpentanoate
CID 167063174
2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54274342
dimethylphosphorylmethyl trifluoromethanesulfonate;2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 91123667
2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54401772
ethyl 4-[[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxycarbothioylamino]benzoate
CID 54348566
4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxymethyl] butanedioate
CID 155653169
2-piperidin-1-ylethyl (E)-6-[4-(2,2-dimethylpropanoyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 66923812

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The IUPAC name of 2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (CID 54438668) is 2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The canonical SMILES for 2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is COc1c(C)c2c(c(OS(=O)(=O)O)c1CC=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2.
What is the InChIKey of 2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The InChIKey is WMNOUTARELGUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO10S/c1-15(5-7-19(25)32-13-10-24-8-11-31-12-9-24)4-6-17-21(30-3)16(2)18-14-33-23(26)20(18)22(17)34-35(27,28)29/h4H,5-14H2,1-3H3,(H,27,28,29).
What are the key properties of 2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate has a molecular weight of 513.57 g/mol, XLogP of 2.00, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is sourced from PubChem (CID 54438668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).