bis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate

C40H56O22 — CID 146628856

IUPACbis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate
SMILESCCC(=O)OC[C@H]1O[C@H](OC(=O)/C=C/C(=O)O[C@H]2O[C@H](COC(=O)CC)[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]2OC(=O)CC)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C40H56O22/c1-9-23(41)51-19-21-33(55-25(43)11-3)35(57-27(45)13-5)37(59-29(47)15-7)39(53-21)61-31(49)17-18-32(50)62-40-38(60-30(48)16-8)36(58-28(46)14-6)34(56-26(44)12-4)22(54-40)20-52-24(42)10-2/h17-18,21-22,33-40H,9-16,19-20H2,1-8H3/b18-17+/t21-,22-,33-,34-,35+,36+,37-,38-,39-,40-/m1/s1
InChIKeyLDNSFUILBWJERZ-PBJBVUPMSA-N
MW888.87 g/mol
LogP1.92
Rot. Bonds22

About bis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate

bis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate (PubChem CID 146628856) has the molecular formula C40H56O22 and a molecular weight of 888.87 g/mol. Its IUPAC name is bis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate
PubChem CID146628856
Molecular FormulaC40H56O22
Molecular Weight888.87 g/mol
Exact Mass888.33
IUPAC Namebis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate
SMILESCCC(=O)OC[C@H]1O[C@H](OC(=O)/C=C/C(=O)O[C@H]2O[C@H](COC(=O)CC)[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]2OC(=O)CC)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C40H56O22/c1-9-23(41)51-19-21-33(55-25(43)11-3)35(57-27(45)13-5)37(59-29(47)15-7)39(53-21)61-31(49)17-18-32(50)62-40-38(60-30(48)16-8)36(58-28(46)14-6)34(56-26(44)12-4)22(54-40)20-52-24(42)10-2/h17-18,21-22,33-40H,9-16,19-20H2,1-8H3/b18-17+/t21-,22-,33-,34-,35+,36+,37-,38-,39-,40-/m1/s1
InChIKeyLDNSFUILBWJERZ-PBJBVUPMSA-N
XLogP1.92
TPSA281.46 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.87
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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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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
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
bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
CID 146628841
(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
[(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
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
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

Frequently Asked Questions

What is the IUPAC name of bis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate?
The IUPAC name of bis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate (CID 146628856) is bis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate is CCC(=O)OC[C@H]1O[C@H](OC(=O)/C=C/C(=O)O[C@H]2O[C@H](COC(=O)CC)[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]2OC(=O)CC)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC.
What is the InChIKey of bis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate?
The InChIKey is LDNSFUILBWJERZ-PBJBVUPMSA-N. The full InChI is InChI=1S/C40H56O22/c1-9-23(41)51-19-21-33(55-25(43)11-3)35(57-27(45)13-5)37(59-29(47)15-7)39(53-21)61-31(49)17-18-32(50)62-40-38(60-30(48)16-8)36(58-28(46)14-6)34(56-26(44)12-4)22(54-40)20-52-24(42)10-2/h17-18,21-22,33-40H,9-16,19-20H2,1-8H3/b18-17+/t21-,22-,33-,34-,35+,36+,37-,38-,39-,40-/m1/s1.
What are the key properties of bis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate?
bis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate has a molecular weight of 888.87 g/mol, XLogP of 1.92, 22 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate is sourced from PubChem (CID 146628856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).