ethyl (4S,6R,7S)-8-azido-7-hydroxy-2-methyl-6-(2-methylpropoxy)-4-phenylmethoxyoct-2-enoate

C22H33N3O5 — CID 57039006

IUPACethyl (4S,6R,7S)-8-azido-7-hydroxy-2-methyl-6-(2-methylpropoxy)-4-phenylmethoxyoct-2-enoate
SMILESCCOC(=O)C(C)=C[C@H](C[C@@H](OCC(C)C)[C@@H](O)CN=[N+]=[N-])OCc1ccccc1
InChIInChI=1S/C22H33N3O5/c1-5-28-22(27)17(4)11-19(29-15-18-9-7-6-8-10-18)12-21(30-14-16(2)3)20(26)13-24-25-23/h6-11,16,19-21,26H,5,12-15H2,1-4H3/t19-,20+,21-/m1/s1
InChIKeyOYFIKQIDHODLBY-QHAWAJNXSA-N
MW419.52 g/mol
LogP4.18
Rot. Bonds14

About ethyl (4S,6R,7S)-8-azido-7-hydroxy-2-methyl-6-(2-methylpropoxy)-4-phenylmethoxyoct-2-enoate

ethyl (4S,6R,7S)-8-azido-7-hydroxy-2-methyl-6-(2-methylpropoxy)-4-phenylmethoxyoct-2-enoate (PubChem CID 57039006) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is ethyl (4S,6R,7S)-8-azido-7-hydroxy-2-methyl-6-(2-methylpropoxy)-4-phenylmethoxyoct-2-enoate.

Molecular Properties

Compound Nameethyl (4S,6R,7S)-8-azido-7-hydroxy-2-methyl-6-(2-methylpropoxy)-4-phenylmethoxyoct-2-enoate
PubChem CID57039006
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Nameethyl (4S,6R,7S)-8-azido-7-hydroxy-2-methyl-6-(2-methylpropoxy)-4-phenylmethoxyoct-2-enoate
SMILESCCOC(=O)C(C)=C[C@H](C[C@@H](OCC(C)C)[C@@H](O)CN=[N+]=[N-])OCc1ccccc1
InChIInChI=1S/C22H33N3O5/c1-5-28-22(27)17(4)11-19(29-15-18-9-7-6-8-10-18)12-21(30-14-16(2)3)20(26)13-24-25-23/h6-11,16,19-21,26H,5,12-15H2,1-4H3/t19-,20+,21-/m1/s1
InChIKeyOYFIKQIDHODLBY-QHAWAJNXSA-N
XLogP4.18
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,6R,7S)-8-azido-7-hydroxy-2-methyl-6-(2-methylpropoxy)-4-phenylmethoxyoct-2-enoate?
The IUPAC name of ethyl (4S,6R,7S)-8-azido-7-hydroxy-2-methyl-6-(2-methylpropoxy)-4-phenylmethoxyoct-2-enoate (CID 57039006) is ethyl (4S,6R,7S)-8-azido-7-hydroxy-2-methyl-6-(2-methylpropoxy)-4-phenylmethoxyoct-2-enoate.
What is the SMILES notation for ethyl (4S,6R,7S)-8-azido-7-hydroxy-2-methyl-6-(2-methylpropoxy)-4-phenylmethoxyoct-2-enoate?
The canonical SMILES for ethyl (4S,6R,7S)-8-azido-7-hydroxy-2-methyl-6-(2-methylpropoxy)-4-phenylmethoxyoct-2-enoate is CCOC(=O)C(C)=C[C@H](C[C@@H](OCC(C)C)[C@@H](O)CN=[N+]=[N-])OCc1ccccc1.
What is the InChIKey of ethyl (4S,6R,7S)-8-azido-7-hydroxy-2-methyl-6-(2-methylpropoxy)-4-phenylmethoxyoct-2-enoate?
The InChIKey is OYFIKQIDHODLBY-QHAWAJNXSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-5-28-22(27)17(4)11-19(29-15-18-9-7-6-8-10-18)12-21(30-14-16(2)3)20(26)13-24-25-23/h6-11,16,19-21,26H,5,12-15H2,1-4H3/t19-,20+,21-/m1/s1.
What are the key properties of ethyl (4S,6R,7S)-8-azido-7-hydroxy-2-methyl-6-(2-methylpropoxy)-4-phenylmethoxyoct-2-enoate?
ethyl (4S,6R,7S)-8-azido-7-hydroxy-2-methyl-6-(2-methylpropoxy)-4-phenylmethoxyoct-2-enoate has a molecular weight of 419.52 g/mol, XLogP of 4.18, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,6R,7S)-8-azido-7-hydroxy-2-methyl-6-(2-methylpropoxy)-4-phenylmethoxyoct-2-enoate is sourced from PubChem (CID 57039006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).