methyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

C20H28O11 — CID 11144737

IUPACmethyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESC=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1/C=C/CC(=O)OC
InChIInChI=1S/C20H28O11/c1-4-10-11(6-5-7-14(22)27-2)12(18(26)28-3)9-29-19(10)31-20-17(25)16(24)15(23)13(8-21)30-20/h4-6,9-11,13,15-17,19-21,23-25H,1,7-8H2,2-3H3/b6-5+/t10-,11+,13-,15-,16+,17-,19+,20+/m1/s1
InChIKeyZSQNSOMLDLXYKB-GBIRRNSISA-N
MW444.43 g/mol
LogP-1.25
Rot. Bonds8

About methyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

methyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 11144737) has the molecular formula C20H28O11 and a molecular weight of 444.43 g/mol. Its IUPAC name is methyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID11144737
Molecular FormulaC20H28O11
Molecular Weight444.43 g/mol
Exact Mass444.16
IUPAC Namemethyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESC=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1/C=C/CC(=O)OC
InChIInChI=1S/C20H28O11/c1-4-10-11(6-5-7-14(22)27-2)12(18(26)28-3)9-29-19(10)31-20-17(25)16(24)15(23)13(8-21)30-20/h4-6,9-11,13,15-17,19-21,23-25H,1,7-8H2,2-3H3/b6-5+/t10-,11+,13-,15-,16+,17-,19+,20+/m1/s1
InChIKeyZSQNSOMLDLXYKB-GBIRRNSISA-N
XLogP-1.25
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (CID 11144737) is methyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1/C=C/CC(=O)OC.
What is the InChIKey of methyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is ZSQNSOMLDLXYKB-GBIRRNSISA-N. The full InChI is InChI=1S/C20H28O11/c1-4-10-11(6-5-7-14(22)27-2)12(18(26)28-3)9-29-19(10)31-20-17(25)16(24)15(23)13(8-21)30-20/h4-6,9-11,13,15-17,19-21,23-25H,1,7-8H2,2-3H3/b6-5+/t10-,11+,13-,15-,16+,17-,19+,20+/m1/s1.
What are the key properties of methyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?
methyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 444.43 g/mol, XLogP of -1.25, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 11144737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).