2-(4-hydroxymorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

C23H32NO8+ — CID 163337423

IUPAC2-(4-hydroxymorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCC[N+]1(O)CCOCC1)C(=O)OC2
InChIInChI=1S/C23H31NO8/c1-15(5-7-19(25)31-13-10-24(28)8-11-30-12-9-24)4-6-17-21(26)20-18(14-32-23(20)27)16(2)22(17)29-3/h4,28H,5-14H2,1-3H3/p+1/b15-4+
InChIKeyUZOLXAXASMWBQY-SYZQJQIISA-O
MW450.51 g/mol
LogP2.43
Rot. Bonds9

About 2-(4-hydroxymorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

2-(4-hydroxymorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (PubChem CID 163337423) has the molecular formula C23H32NO8+ and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-(4-hydroxymorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.

Molecular Properties

Compound Name2-(4-hydroxymorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
PubChem CID163337423
Molecular FormulaC23H32NO8+
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name2-(4-hydroxymorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCC[N+]1(O)CCOCC1)C(=O)OC2
InChIInChI=1S/C23H31NO8/c1-15(5-7-19(25)31-13-10-24(28)8-11-30-12-9-24)4-6-17-21(26)20-18(14-32-23(20)27)16(2)22(17)29-3/h4,28H,5-14H2,1-3H3/p+1/b15-4+
InChIKeyUZOLXAXASMWBQY-SYZQJQIISA-O
XLogP2.43
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(4-hydroxymorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-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

phosphanyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 162423388
chloro (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 142963071
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
tert-butyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 77493151
3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 66923630
zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
CID 11411441
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
propyl 6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54020933
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-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 142962335
1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 67854304
[1,1,2,2-tetradeuterio-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethyl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 25232953

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxymorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The IUPAC name of 2-(4-hydroxymorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (CID 163337423) is 2-(4-hydroxymorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.
What is the SMILES notation for 2-(4-hydroxymorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The canonical SMILES for 2-(4-hydroxymorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCC[N+]1(O)CCOCC1)C(=O)OC2.
What is the InChIKey of 2-(4-hydroxymorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The InChIKey is UZOLXAXASMWBQY-SYZQJQIISA-O. The full InChI is InChI=1S/C23H31NO8/c1-15(5-7-19(25)31-13-10-24(28)8-11-30-12-9-24)4-6-17-21(26)20-18(14-32-23(20)27)16(2)22(17)29-3/h4,28H,5-14H2,1-3H3/p+1/b15-4+.
What are the key properties of 2-(4-hydroxymorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
2-(4-hydroxymorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate has a molecular weight of 450.51 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxymorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is sourced from PubChem (CID 163337423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).