(E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid

C18H24O11 — CID 146628891

IUPAC(E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid
SMILESCCC(=O)O[C@H]1[C@H](OC(=O)/C=C/C(=O)O)OC[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIInChI=1S/C18H24O11/c1-4-12(21)26-10-9-25-18(29-15(24)8-7-11(19)20)17(28-14(23)6-3)16(10)27-13(22)5-2/h7-8,10,16-18H,4-6,9H2,1-3H3,(H,19,20)/b8-7+/t10-,16-,17-,18+/m1/s1
InChIKeyWPXSIYRXZZZUTK-YGMKSVAVSA-N
MW416.38 g/mol
LogP0.49
Rot. Bonds9

About (E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid

(E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid (PubChem CID 146628891) has the molecular formula C18H24O11 and a molecular weight of 416.38 g/mol. Its IUPAC name is (E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid
PubChem CID146628891
Molecular FormulaC18H24O11
Molecular Weight416.38 g/mol
Exact Mass416.13
IUPAC Name(E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid
SMILESCCC(=O)O[C@H]1[C@H](OC(=O)/C=C/C(=O)O)OC[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIInChI=1S/C18H24O11/c1-4-12(21)26-10-9-25-18(29-15(24)8-7-11(19)20)17(28-14(23)6-3)16(10)27-13(22)5-2/h7-8,10,16-18H,4-6,9H2,1-3H3,(H,19,20)/b8-7+/t10-,16-,17-,18+/m1/s1
InChIKeyWPXSIYRXZZZUTK-YGMKSVAVSA-N
XLogP0.49
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid (CID 146628891) is (E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid is CCC(=O)O[C@H]1[C@H](OC(=O)/C=C/C(=O)O)OC[C@@H](OC(=O)CC)[C@H]1OC(=O)CC.
What is the InChIKey of (E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid?
The InChIKey is WPXSIYRXZZZUTK-YGMKSVAVSA-N. The full InChI is InChI=1S/C18H24O11/c1-4-12(21)26-10-9-25-18(29-15(24)8-7-11(19)20)17(28-14(23)6-3)16(10)27-13(22)5-2/h7-8,10,16-18H,4-6,9H2,1-3H3,(H,19,20)/b8-7+/t10-,16-,17-,18+/m1/s1.
What are the key properties of (E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid?
(E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid has a molecular weight of 416.38 g/mol, XLogP of 0.49, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid is sourced from PubChem (CID 146628891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).