(3R)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one

C17H17IO4 — CID 25060278

IUPAC(3R)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESCOc1ccc(C2CC3C(I)=CC2C(=O)[C@]32CO2)cc1OC
InChIInChI=1S/C17H17IO4/c1-20-14-4-3-9(5-15(14)21-2)10-6-12-13(18)7-11(10)16(19)17(12)8-22-17/h3-5,7,10-12H,6,8H2,1-2H3/t10?,11?,12?,17-/m0/s1
InChIKeyJOLXDFDBNOFRDL-STPHWFTDSA-N
MW412.22 g/mol
LogP3.09
Rot. Bonds3

About (3R)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one

(3R)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (PubChem CID 25060278) has the molecular formula C17H17IO4 and a molecular weight of 412.22 g/mol. Its IUPAC name is (3R)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3R)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
PubChem CID25060278
Molecular FormulaC17H17IO4
Molecular Weight412.22 g/mol
Exact Mass412.02
IUPAC Name(3R)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESCOc1ccc(C2CC3C(I)=CC2C(=O)[C@]32CO2)cc1OC
InChIInChI=1S/C17H17IO4/c1-20-14-4-3-9(5-15(14)21-2)10-6-12-13(18)7-11(10)16(19)17(12)8-22-17/h3-5,7,10-12H,6,8H2,1-2H3/t10?,11?,12?,17-/m0/s1
InChIKeyJOLXDFDBNOFRDL-STPHWFTDSA-N
XLogP3.09
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.22
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The IUPAC name of (3R)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (CID 25060278) is (3R)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.
What is the SMILES notation for (3R)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The canonical SMILES for (3R)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is COc1ccc(C2CC3C(I)=CC2C(=O)[C@]32CO2)cc1OC.
What is the InChIKey of (3R)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The InChIKey is JOLXDFDBNOFRDL-STPHWFTDSA-N. The full InChI is InChI=1S/C17H17IO4/c1-20-14-4-3-9(5-15(14)21-2)10-6-12-13(18)7-11(10)16(19)17(12)8-22-17/h3-5,7,10-12H,6,8H2,1-2H3/t10?,11?,12?,17-/m0/s1.
What are the key properties of (3R)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
(3R)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one has a molecular weight of 412.22 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is sourced from PubChem (CID 25060278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).