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

C13H17IO4 — CID 44565548

IUPAC(3S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESO=C1C2C=C(I)C(CC2OCCCCO)[C@]12CO2
InChIInChI=1S/C13H17IO4/c14-10-5-8-11(17-4-2-1-3-15)6-9(10)13(7-18-13)12(8)16/h5,8-9,11,15H,1-4,6-7H2/t8?,9?,11?,13-/m1/s1
InChIKeyXSHRZDCLRVNXBY-ZJYAODSZSA-N
MW364.18 g/mol
LogP1.45
Rot. Bonds5

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

(3S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (PubChem CID 44565548) has the molecular formula C13H17IO4 and a molecular weight of 364.18 g/mol. Its IUPAC name is (3S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
PubChem CID44565548
Molecular FormulaC13H17IO4
Molecular Weight364.18 g/mol
Exact Mass364.02
IUPAC Name(3S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESO=C1C2C=C(I)C(CC2OCCCCO)[C@]12CO2
InChIInChI=1S/C13H17IO4/c14-10-5-8-11(17-4-2-1-3-15)6-9(10)13(7-18-13)12(8)16/h5,8-9,11,15H,1-4,6-7H2/t8?,9?,11?,13-/m1/s1
InChIKeyXSHRZDCLRVNXBY-ZJYAODSZSA-N
XLogP1.45
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The IUPAC name of (3S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (CID 44565548) is (3S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.
What is the SMILES notation for (3S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The canonical SMILES for (3S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is O=C1C2C=C(I)C(CC2OCCCCO)[C@]12CO2.
What is the InChIKey of (3S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The InChIKey is XSHRZDCLRVNXBY-ZJYAODSZSA-N. The full InChI is InChI=1S/C13H17IO4/c14-10-5-8-11(17-4-2-1-3-15)6-9(10)13(7-18-13)12(8)16/h5,8-9,11,15H,1-4,6-7H2/t8?,9?,11?,13-/m1/s1.
What are the key properties of (3S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
(3S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one has a molecular weight of 364.18 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is sourced from PubChem (CID 44565548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).