prop-2-enyl (E)-2-oxo-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-3-enoate

C16H24O8 — CID 101129492

IUPACprop-2-enyl (E)-2-oxo-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-3-enoate
SMILESC=CCOC(=O)C(=O)/C=C/[C@@H]1O[C@@H](OC)[C@H](OC)[C@H](OC)[C@H]1OC
InChIInChI=1S/C16H24O8/c1-6-9-23-15(18)10(17)7-8-11-12(19-2)13(20-3)14(21-4)16(22-5)24-11/h6-8,11-14,16H,1,9H2,2-5H3/b8-7+/t11-,12-,13+,14+,16+/m0/s1
InChIKeyDZPXSGKWGRRMOF-WULUZNOVSA-N
MW344.36 g/mol
LogP0.26
Rot. Bonds9

About prop-2-enyl (E)-2-oxo-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-3-enoate

prop-2-enyl (E)-2-oxo-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-3-enoate (PubChem CID 101129492) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is prop-2-enyl (E)-2-oxo-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-3-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-2-oxo-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-3-enoate
PubChem CID101129492
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Nameprop-2-enyl (E)-2-oxo-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-3-enoate
SMILESC=CCOC(=O)C(=O)/C=C/[C@@H]1O[C@@H](OC)[C@H](OC)[C@H](OC)[C@H]1OC
InChIInChI=1S/C16H24O8/c1-6-9-23-15(18)10(17)7-8-11-12(19-2)13(20-3)14(21-4)16(22-5)24-11/h6-8,11-14,16H,1,9H2,2-5H3/b8-7+/t11-,12-,13+,14+,16+/m0/s1
InChIKeyDZPXSGKWGRRMOF-WULUZNOVSA-N
XLogP0.26
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-2-oxo-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-3-enoate?
The IUPAC name of prop-2-enyl (E)-2-oxo-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-3-enoate (CID 101129492) is prop-2-enyl (E)-2-oxo-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-3-enoate.
What is the SMILES notation for prop-2-enyl (E)-2-oxo-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-3-enoate?
The canonical SMILES for prop-2-enyl (E)-2-oxo-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-3-enoate is C=CCOC(=O)C(=O)/C=C/[C@@H]1O[C@@H](OC)[C@H](OC)[C@H](OC)[C@H]1OC.
What is the InChIKey of prop-2-enyl (E)-2-oxo-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-3-enoate?
The InChIKey is DZPXSGKWGRRMOF-WULUZNOVSA-N. The full InChI is InChI=1S/C16H24O8/c1-6-9-23-15(18)10(17)7-8-11-12(19-2)13(20-3)14(21-4)16(22-5)24-11/h6-8,11-14,16H,1,9H2,2-5H3/b8-7+/t11-,12-,13+,14+,16+/m0/s1.
What are the key properties of prop-2-enyl (E)-2-oxo-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-3-enoate?
prop-2-enyl (E)-2-oxo-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-3-enoate has a molecular weight of 344.36 g/mol, XLogP of 0.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-2-oxo-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-3-enoate is sourced from PubChem (CID 101129492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).