(1R,3R,4R,7S)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one

C17H17IO4 — CID 146031619

IUPAC(1R,3R,4R,7S)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESCOc1ccc([C@H]2C[C@H]3C(I)=C[C@@H]2C(=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+/m1/s1
InChIKeyJOLXDFDBNOFRDL-QLQJRFMMSA-N
MW412.22 g/mol
LogP3.09
Rot. Bonds3

About (1R,3R,4R,7S)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one

(1R,3R,4R,7S)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (PubChem CID 146031619) has the molecular formula C17H17IO4 and a molecular weight of 412.22 g/mol. Its IUPAC name is (1R,3R,4R,7S)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(1R,3R,4R,7S)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
PubChem CID146031619
Molecular FormulaC17H17IO4
Molecular Weight412.22 g/mol
Exact Mass412.02
IUPAC Name(1R,3R,4R,7S)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESCOc1ccc([C@H]2C[C@H]3C(I)=C[C@@H]2C(=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+/m1/s1
InChIKeyJOLXDFDBNOFRDL-QLQJRFMMSA-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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Related Compounds

(3R)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 25060278
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
(1S,4S,5S)-5-(3,4-dimethoxyphenyl)bicyclo[2.2.1]hept-2-en-7-one
CID 11791406
(3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid
CID 124747006
2-(3,4-dimethoxyphenyl)cyclopropane-1-carbaldehyde
CID 22347501
(1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione
CID 101448114
(8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
CID 52905656
2,5-bis(3,4-dimethoxyphenyl)oxolane
CID 13491508
methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 86045599
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
(1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one
CID 71491001
6,7-bis(3,4-dimethoxyphenyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 71370104

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,7S)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The IUPAC name of (1R,3R,4R,7S)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (CID 146031619) is (1R,3R,4R,7S)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.
What is the SMILES notation for (1R,3R,4R,7S)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The canonical SMILES for (1R,3R,4R,7S)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is COc1ccc([C@H]2C[C@H]3C(I)=C[C@@H]2C(=O)[C@]32CO2)cc1OC.
What is the InChIKey of (1R,3R,4R,7S)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The InChIKey is JOLXDFDBNOFRDL-QLQJRFMMSA-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+/m1/s1.
What are the key properties of (1R,3R,4R,7S)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
(1R,3R,4R,7S)-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 (1R,3R,4R,7S)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is sourced from PubChem (CID 146031619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).