tert-butyl (E)-5-[(5R,8S)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]pent-2-enoate

C17H23IO4 — CID 135079476

IUPACtert-butyl (E)-5-[(5R,8S)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]pent-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCC12C=CC[C@@](C)(OC1=O)[C@H]2I
InChIInChI=1S/C17H23IO4/c1-15(2,3)21-12(19)8-5-6-10-17-11-7-9-16(4,13(17)18)22-14(17)20/h5,7-8,11,13H,6,9-10H2,1-4H3/b8-5+/t13-,16-,17?/m1/s1
InChIKeyKZPTUGBXKIBNIY-YYOBUFASSA-N
MW418.27 g/mol
LogP3.73
Rot. Bonds4

About tert-butyl (E)-5-[(5R,8S)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]pent-2-enoate

tert-butyl (E)-5-[(5R,8S)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]pent-2-enoate (PubChem CID 135079476) has the molecular formula C17H23IO4 and a molecular weight of 418.27 g/mol. Its IUPAC name is tert-butyl (E)-5-[(5R,8S)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]pent-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-[(5R,8S)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]pent-2-enoate
PubChem CID135079476
Molecular FormulaC17H23IO4
Molecular Weight418.27 g/mol
Exact Mass418.06
IUPAC Nametert-butyl (E)-5-[(5R,8S)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]pent-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCC12C=CC[C@@](C)(OC1=O)[C@H]2I
InChIInChI=1S/C17H23IO4/c1-15(2,3)21-12(19)8-5-6-10-17-11-7-9-16(4,13(17)18)22-14(17)20/h5,7-8,11,13H,6,9-10H2,1-4H3/b8-5+/t13-,16-,17?/m1/s1
InChIKeyKZPTUGBXKIBNIY-YYOBUFASSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E)-5-[(5R,8S)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]pent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-3-((3aS,7aR)-2-oxo-3a-propyl-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408928
ethyl (E)-3-((3aS,7aR)-3a-butyl-2-oxo-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408929
butyl (E)-3-((3aS,7aR)-2-oxo-3a-propyl-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408934
(3aS,7aR)-3a-methyl-7a-((E)-3-oxooct-1-en-1-yl)-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408949
ethyl (E)-5-[(1R,5R,8R)-8-iodo-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]pent-2-enoate
CID 9976797

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-[(5R,8S)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]pent-2-enoate?
The IUPAC name of tert-butyl (E)-5-[(5R,8S)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]pent-2-enoate (CID 135079476) is tert-butyl (E)-5-[(5R,8S)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]pent-2-enoate.
What is the SMILES notation for tert-butyl (E)-5-[(5R,8S)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]pent-2-enoate?
The canonical SMILES for tert-butyl (E)-5-[(5R,8S)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]pent-2-enoate is CC(C)(C)OC(=O)/C=C/CCC12C=CC[C@@](C)(OC1=O)[C@H]2I.
What is the InChIKey of tert-butyl (E)-5-[(5R,8S)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]pent-2-enoate?
The InChIKey is KZPTUGBXKIBNIY-YYOBUFASSA-N. The full InChI is InChI=1S/C17H23IO4/c1-15(2,3)21-12(19)8-5-6-10-17-11-7-9-16(4,13(17)18)22-14(17)20/h5,7-8,11,13H,6,9-10H2,1-4H3/b8-5+/t13-,16-,17?/m1/s1.
What are the key properties of tert-butyl (E)-5-[(5R,8S)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]pent-2-enoate?
tert-butyl (E)-5-[(5R,8S)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]pent-2-enoate has a molecular weight of 418.27 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-[(5R,8S)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]pent-2-enoate is sourced from PubChem (CID 135079476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).