ethyl (E,5S)-5-(4-chlorophenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate

C39H58ClNO11 — CID 134837074

IUPACethyl (E,5S)-5-(4-chlorophenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](N[C@@H]1OC(COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C39H58ClNO11/c1-14-47-27(42)17-15-16-25(23-18-20-24(40)21-19-23)41-31-30(52-35(46)39(11,12)13)29(51-34(45)38(8,9)10)28(50-33(44)37(5,6)7)26(49-31)22-48-32(43)36(2,3)4/h15,17-21,25-26,28-31,41H,14,16,22H2,1-13H3/b17-15+/t25-,26?,28-,29?,30?,31+/m0/s1
InChIKeyVLDAAHJUFNAOAS-TUPNGQESSA-N
MW752.34 g/mol
LogP6.67
Rot. Bonds12

About ethyl (E,5S)-5-(4-chlorophenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate

ethyl (E,5S)-5-(4-chlorophenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate (PubChem CID 134837074) has the molecular formula C39H58ClNO11 and a molecular weight of 752.34 g/mol. Its IUPAC name is ethyl (E,5S)-5-(4-chlorophenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S)-5-(4-chlorophenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate
PubChem CID134837074
Molecular FormulaC39H58ClNO11
Molecular Weight752.34 g/mol
Exact Mass751.37
IUPAC Nameethyl (E,5S)-5-(4-chlorophenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](N[C@@H]1OC(COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C39H58ClNO11/c1-14-47-27(42)17-15-16-25(23-18-20-24(40)21-19-23)41-31-30(52-35(46)39(11,12)13)29(51-34(45)38(8,9)10)28(50-33(44)37(5,6)7)26(49-31)22-48-32(43)36(2,3)4/h15,17-21,25-26,28-31,41H,14,16,22H2,1-13H3/b17-15+/t25-,26?,28-,29?,30?,31+/m0/s1
InChIKeyVLDAAHJUFNAOAS-TUPNGQESSA-N
XLogP6.67
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.34
LogP ≤ 56.67
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 ethyl (E,5S)-5-(4-chlorophenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-5-(4-chlorophenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate?
The IUPAC name of ethyl (E,5S)-5-(4-chlorophenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate (CID 134837074) is ethyl (E,5S)-5-(4-chlorophenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate.
What is the SMILES notation for ethyl (E,5S)-5-(4-chlorophenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate?
The canonical SMILES for ethyl (E,5S)-5-(4-chlorophenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate is CCOC(=O)/C=C/C[C@H](N[C@@H]1OC(COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (E,5S)-5-(4-chlorophenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate?
The InChIKey is VLDAAHJUFNAOAS-TUPNGQESSA-N. The full InChI is InChI=1S/C39H58ClNO11/c1-14-47-27(42)17-15-16-25(23-18-20-24(40)21-19-23)41-31-30(52-35(46)39(11,12)13)29(51-34(45)38(8,9)10)28(50-33(44)37(5,6)7)26(49-31)22-48-32(43)36(2,3)4/h15,17-21,25-26,28-31,41H,14,16,22H2,1-13H3/b17-15+/t25-,26?,28-,29?,30?,31+/m0/s1.
What are the key properties of ethyl (E,5S)-5-(4-chlorophenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate?
ethyl (E,5S)-5-(4-chlorophenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate has a molecular weight of 752.34 g/mol, XLogP of 6.67, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-5-(4-chlorophenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate is sourced from PubChem (CID 134837074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).