2-morpholin-4-ylethyl (E)-6-[3-formyl-2,6-dihydroxy-4-(hydroxymethyl)-5-methylphenyl]-4-methylhex-4-enoate

C22H31NO7 — CID 142962710

IUPAC2-morpholin-4-ylethyl (E)-6-[3-formyl-2,6-dihydroxy-4-(hydroxymethyl)-5-methylphenyl]-4-methylhex-4-enoate
SMILESC/C(=C\Cc1c(O)c(C)c(CO)c(C=O)c1O)CCC(=O)OCCN1CCOCC1
InChIInChI=1S/C22H31NO7/c1-15(4-6-20(26)30-12-9-23-7-10-29-11-8-23)3-5-17-21(27)16(2)18(13-24)19(14-25)22(17)28/h3,14,24,27-28H,4-13H2,1-2H3/b15-3+
InChIKeyMSBXLUNSYOXGQB-CRKCGEKBSA-N
MW421.49 g/mol
LogP1.86
Rot. Bonds10

About 2-morpholin-4-ylethyl (E)-6-[3-formyl-2,6-dihydroxy-4-(hydroxymethyl)-5-methylphenyl]-4-methylhex-4-enoate

2-morpholin-4-ylethyl (E)-6-[3-formyl-2,6-dihydroxy-4-(hydroxymethyl)-5-methylphenyl]-4-methylhex-4-enoate (PubChem CID 142962710) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (E)-6-[3-formyl-2,6-dihydroxy-4-(hydroxymethyl)-5-methylphenyl]-4-methylhex-4-enoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (E)-6-[3-formyl-2,6-dihydroxy-4-(hydroxymethyl)-5-methylphenyl]-4-methylhex-4-enoate
PubChem CID142962710
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Name2-morpholin-4-ylethyl (E)-6-[3-formyl-2,6-dihydroxy-4-(hydroxymethyl)-5-methylphenyl]-4-methylhex-4-enoate
SMILESC/C(=C\Cc1c(O)c(C)c(CO)c(C=O)c1O)CCC(=O)OCCN1CCOCC1
InChIInChI=1S/C22H31NO7/c1-15(4-6-20(26)30-12-9-23-7-10-29-11-8-23)3-5-17-21(27)16(2)18(13-24)19(14-25)22(17)28/h3,14,24,27-28H,4-13H2,1-2H3/b15-3+
InChIKeyMSBXLUNSYOXGQB-CRKCGEKBSA-N
XLogP1.86
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-morpholin-4-ylethyl 6-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 123286697
2-morpholin-4-ylethyl (E)-6-[5-formyl-4-(hydroxymethyl)-2-methoxy-3-methylphenyl]-4-methylhex-4-enoate
CID 142968553
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 (E)-6-[(1Z,3E,5E)-2-hydroxy-4-methoxy-5-methyl-9-oxo-8-oxabicyclo[4.3.2]undeca-1,3,5-trien-3-yl]-4-methylhex-4-enoate
CID 144767704
2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 54438668
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
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 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

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (E)-6-[3-formyl-2,6-dihydroxy-4-(hydroxymethyl)-5-methylphenyl]-4-methylhex-4-enoate?
The IUPAC name of 2-morpholin-4-ylethyl (E)-6-[3-formyl-2,6-dihydroxy-4-(hydroxymethyl)-5-methylphenyl]-4-methylhex-4-enoate (CID 142962710) is 2-morpholin-4-ylethyl (E)-6-[3-formyl-2,6-dihydroxy-4-(hydroxymethyl)-5-methylphenyl]-4-methylhex-4-enoate.
What is the SMILES notation for 2-morpholin-4-ylethyl (E)-6-[3-formyl-2,6-dihydroxy-4-(hydroxymethyl)-5-methylphenyl]-4-methylhex-4-enoate?
The canonical SMILES for 2-morpholin-4-ylethyl (E)-6-[3-formyl-2,6-dihydroxy-4-(hydroxymethyl)-5-methylphenyl]-4-methylhex-4-enoate is C/C(=C\Cc1c(O)c(C)c(CO)c(C=O)c1O)CCC(=O)OCCN1CCOCC1.
What is the InChIKey of 2-morpholin-4-ylethyl (E)-6-[3-formyl-2,6-dihydroxy-4-(hydroxymethyl)-5-methylphenyl]-4-methylhex-4-enoate?
The InChIKey is MSBXLUNSYOXGQB-CRKCGEKBSA-N. The full InChI is InChI=1S/C22H31NO7/c1-15(4-6-20(26)30-12-9-23-7-10-29-11-8-23)3-5-17-21(27)16(2)18(13-24)19(14-25)22(17)28/h3,14,24,27-28H,4-13H2,1-2H3/b15-3+.
What are the key properties of 2-morpholin-4-ylethyl (E)-6-[3-formyl-2,6-dihydroxy-4-(hydroxymethyl)-5-methylphenyl]-4-methylhex-4-enoate?
2-morpholin-4-ylethyl (E)-6-[3-formyl-2,6-dihydroxy-4-(hydroxymethyl)-5-methylphenyl]-4-methylhex-4-enoate has a molecular weight of 421.49 g/mol, XLogP of 1.86, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl (E)-6-[3-formyl-2,6-dihydroxy-4-(hydroxymethyl)-5-methylphenyl]-4-methylhex-4-enoate is sourced from PubChem (CID 142962710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).