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

C13H17IO3 — CID 25084351

IUPAC(1S,3R,4R,7S)-7-butoxy-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESCCCCO[C@H]1C[C@H]2C(I)=C[C@@H]1C(=O)[C@]21CO1
InChIInChI=1S/C13H17IO3/c1-2-3-4-16-11-6-9-10(14)5-8(11)12(15)13(9)7-17-13/h5,8-9,11H,2-4,6-7H2,1H3/t8-,9-,11-,13-/m0/s1
InChIKeyWQCNDEMRXPSOAM-PZEZNAACSA-N
MW348.18 g/mol
LogP2.48
Rot. Bonds4

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

(1S,3R,4R,7S)-7-butoxy-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (PubChem CID 25084351) has the molecular formula C13H17IO3 and a molecular weight of 348.18 g/mol. Its IUPAC name is (1S,3R,4R,7S)-7-butoxy-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(1S,3R,4R,7S)-7-butoxy-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
PubChem CID25084351
Molecular FormulaC13H17IO3
Molecular Weight348.18 g/mol
Exact Mass348.02
IUPAC Name(1S,3R,4R,7S)-7-butoxy-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESCCCCO[C@H]1C[C@H]2C(I)=C[C@@H]1C(=O)[C@]21CO1
InChIInChI=1S/C13H17IO3/c1-2-3-4-16-11-6-9-10(14)5-8(11)12(15)13(9)7-17-13/h5,8-9,11H,2-4,6-7H2,1H3/t8-,9-,11-,13-/m0/s1
InChIKeyWQCNDEMRXPSOAM-PZEZNAACSA-N
XLogP2.48
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (1S,3R,4R,7S)-7-butoxy-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The IUPAC name of (1S,3R,4R,7S)-7-butoxy-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (CID 25084351) is (1S,3R,4R,7S)-7-butoxy-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.
What is the SMILES notation for (1S,3R,4R,7S)-7-butoxy-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The canonical SMILES for (1S,3R,4R,7S)-7-butoxy-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is CCCCO[C@H]1C[C@H]2C(I)=C[C@@H]1C(=O)[C@]21CO1.
What is the InChIKey of (1S,3R,4R,7S)-7-butoxy-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The InChIKey is WQCNDEMRXPSOAM-PZEZNAACSA-N. The full InChI is InChI=1S/C13H17IO3/c1-2-3-4-16-11-6-9-10(14)5-8(11)12(15)13(9)7-17-13/h5,8-9,11H,2-4,6-7H2,1H3/t8-,9-,11-,13-/m0/s1.
What are the key properties of (1S,3R,4R,7S)-7-butoxy-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
(1S,3R,4R,7S)-7-butoxy-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one has a molecular weight of 348.18 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,7S)-7-butoxy-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is sourced from PubChem (CID 25084351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).