2-morpholin-4-ylethyl 6-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C23H31NO7 — CID 123286697

IUPAC2-morpholin-4-ylethyl 6-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCC(=CCc1c(O)c2c(c(C)c1CO)COC2=O)CCC(=O)OCCN1CCOCC1
InChIInChI=1S/C23H31NO7/c1-15(4-6-20(26)30-12-9-24-7-10-29-11-8-24)3-5-17-18(13-25)16(2)19-14-31-23(28)21(19)22(17)27/h3,25,27H,4-14H2,1-2H3
InChIKeyUBAYMJKPAHYRNT-UHFFFAOYSA-N
MW433.50 g/mol
LogP2.01
Rot. Bonds9

About 2-morpholin-4-ylethyl 6-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

2-morpholin-4-ylethyl 6-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 123286697) has the molecular formula C23H31NO7 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 6-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 6-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID123286697
Molecular FormulaC23H31NO7
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Name2-morpholin-4-ylethyl 6-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCC(=CCc1c(O)c2c(c(C)c1CO)COC2=O)CCC(=O)OCCN1CCOCC1
InChIInChI=1S/C23H31NO7/c1-15(4-6-20(26)30-12-9-24-7-10-29-11-8-24)3-5-17-18(13-25)16(2)19-14-31-23(28)21(19)22(17)27/h3,25,27H,4-14H2,1-2H3
InChIKeyUBAYMJKPAHYRNT-UHFFFAOYSA-N
XLogP2.01
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 54438668
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
2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54274342
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-[3-formyl-2,6-dihydroxy-4-(hydroxymethyl)-5-methylphenyl]-4-methylhex-4-enoate
CID 142962710
[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
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-[4-(benzenecarbonothioyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54204353
2-morpholin-4-ylethyl 4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoate
CID 76828040
2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54401772

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 6-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of 2-morpholin-4-ylethyl 6-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 123286697) is 2-morpholin-4-ylethyl 6-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 6-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for 2-morpholin-4-ylethyl 6-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is CC(=CCc1c(O)c2c(c(C)c1CO)COC2=O)CCC(=O)OCCN1CCOCC1.
What is the InChIKey of 2-morpholin-4-ylethyl 6-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is UBAYMJKPAHYRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO7/c1-15(4-6-20(26)30-12-9-24-7-10-29-11-8-24)3-5-17-18(13-25)16(2)19-14-31-23(28)21(19)22(17)27/h3,25,27H,4-14H2,1-2H3.
What are the key properties of 2-morpholin-4-ylethyl 6-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
2-morpholin-4-ylethyl 6-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 433.50 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 6-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 123286697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).