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

C26H38O13 — CID 146628735

IUPAC(E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid
SMILESCCCC(=O)OC[C@H]1O[C@H](OC(=O)/C=C/C(=O)O)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C26H38O13/c1-5-9-18(29)34-15-16-23(36-19(30)10-6-2)24(37-20(31)11-7-3)25(38-21(32)12-8-4)26(35-16)39-22(33)14-13-17(27)28/h13-14,16,23-26H,5-12,15H2,1-4H3,(H,27,28)/b14-13+/t16-,23-,24+,25-,26-/m1/s1
InChIKeyXTZJNDSUUWHBCI-GRGUYZBESA-N
MW558.58 g/mol
LogP2.37
Rot. Bonds16

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

(E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid (PubChem CID 146628735) has the molecular formula C26H38O13 and a molecular weight of 558.58 g/mol. Its IUPAC name is (E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid
PubChem CID146628735
Molecular FormulaC26H38O13
Molecular Weight558.58 g/mol
Exact Mass558.23
IUPAC Name(E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid
SMILESCCCC(=O)OC[C@H]1O[C@H](OC(=O)/C=C/C(=O)O)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C26H38O13/c1-5-9-18(29)34-15-16-23(36-19(30)10-6-2)24(37-20(31)11-7-3)25(38-21(32)12-8-4)26(35-16)39-22(33)14-13-17(27)28/h13-14,16,23-26H,5-12,15H2,1-4H3,(H,27,28)/b14-13+/t16-,23-,24+,25-,26-/m1/s1
InChIKeyXTZJNDSUUWHBCI-GRGUYZBESA-N
XLogP2.37
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 52.37
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-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid with MolForge

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Related Compounds

(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
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
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-[[(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,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906
4-O-[(2R,3R,4R,5S,6R)-4,5-di(butanoyloxy)-6-(butanoyloxymethyl)-3-nitrosooxan-2-yl] 1-O-methyl (E)-but-2-enedioate
CID 166766719
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
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
bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
CID 146628841
[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
CID 166010184
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid?
The IUPAC name of (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) is (E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid is CCCC(=O)OC[C@H]1O[C@H](OC(=O)/C=C/C(=O)O)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.
What is the InChIKey of (E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid?
The InChIKey is XTZJNDSUUWHBCI-GRGUYZBESA-N. The full InChI is InChI=1S/C26H38O13/c1-5-9-18(29)34-15-16-23(36-19(30)10-6-2)24(37-20(31)11-7-3)25(38-21(32)12-8-4)26(35-16)39-22(33)14-13-17(27)28/h13-14,16,23-26H,5-12,15H2,1-4H3,(H,27,28)/b14-13+/t16-,23-,24+,25-,26-/m1/s1.
What are the key properties of (E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid?
(E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid has a molecular weight of 558.58 g/mol, XLogP of 2.37, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid is sourced from PubChem (CID 146628735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).