(E)-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid

C22H30O13 — CID 146628883

IUPAC(E)-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid
SMILESCCC(=O)OC[C@H]1O[C@@H](OC(=O)/C=C/C(=O)O)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIInChI=1S/C22H30O13/c1-5-14(25)30-11-12-19(32-15(26)6-2)20(33-16(27)7-3)21(34-17(28)8-4)22(31-12)35-18(29)10-9-13(23)24/h9-10,12,19-22H,5-8,11H2,1-4H3,(H,23,24)/b10-9+/t12-,19+,20+,21-,22+/m1/s1
InChIKeyQLRAWRDFPCWPHG-STHBTUIKSA-N
MW502.47 g/mol
LogP0.81
Rot. Bonds12

About (E)-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid

(E)-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid (PubChem CID 146628883) has the molecular formula C22H30O13 and a molecular weight of 502.47 g/mol. Its IUPAC name is (E)-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid
PubChem CID146628883
Molecular FormulaC22H30O13
Molecular Weight502.47 g/mol
Exact Mass502.17
IUPAC Name(E)-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid
SMILESCCC(=O)OC[C@H]1O[C@@H](OC(=O)/C=C/C(=O)O)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIInChI=1S/C22H30O13/c1-5-14(25)30-11-12-19(32-15(26)6-2)20(33-16(27)7-3)21(34-17(28)8-4)22(31-12)35-18(29)10-9-13(23)24/h9-10,12,19-22H,5-8,11H2,1-4H3,(H,23,24)/b10-9+/t12-,19+,20+,21-,22+/m1/s1
InChIKeyQLRAWRDFPCWPHG-STHBTUIKSA-N
XLogP0.81
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E)-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid with MolForge

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Related Compounds

bis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate
CID 146628856
1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate
CID 151888132
(E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid
CID 146628735
bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
CID 146628841
[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate
CID 146662864
(E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid
CID 146628891
1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
CID 146628887
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] (E)-but-2-enedioate
CID 169130800
1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate
CID 10033376
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate
CID 89198404

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid (CID 146628883) is (E)-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid is CCC(=O)OC[C@H]1O[C@@H](OC(=O)/C=C/C(=O)O)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC.
What is the InChIKey of (E)-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid?
The InChIKey is QLRAWRDFPCWPHG-STHBTUIKSA-N. The full InChI is InChI=1S/C22H30O13/c1-5-14(25)30-11-12-19(32-15(26)6-2)20(33-16(27)7-3)21(34-17(28)8-4)22(31-12)35-18(29)10-9-13(23)24/h9-10,12,19-22H,5-8,11H2,1-4H3,(H,23,24)/b10-9+/t12-,19+,20+,21-,22+/m1/s1.
What are the key properties of (E)-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid?
(E)-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid has a molecular weight of 502.47 g/mol, XLogP of 0.81, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid is sourced from PubChem (CID 146628883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).