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

C15H21IO4 — CID 44565550

IUPAC(3R)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxolane]-2-one
SMILESO=C1C2C=C(I)C(CC2OCCCCO)[C@]12CCCO2
InChIInChI=1S/C15H21IO4/c16-12-8-10-13(19-6-2-1-5-17)9-11(12)15(14(10)18)4-3-7-20-15/h8,10-11,13,17H,1-7,9H2/t10?,11?,13?,15-/m1/s1
InChIKeyZCCAXLPFLIOJJV-SJTRIUTJSA-N
MW392.23 g/mol
LogP2.23
Rot. Bonds5

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

(3R)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxolane]-2-one (PubChem CID 44565550) has the molecular formula C15H21IO4 and a molecular weight of 392.23 g/mol. Its IUPAC name is (3R)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3R)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxolane]-2-one
PubChem CID44565550
Molecular FormulaC15H21IO4
Molecular Weight392.23 g/mol
Exact Mass392.05
IUPAC Name(3R)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxolane]-2-one
SMILESO=C1C2C=C(I)C(CC2OCCCCO)[C@]12CCCO2
InChIInChI=1S/C15H21IO4/c16-12-8-10-13(19-6-2-1-5-17)9-11(12)15(14(10)18)4-3-7-20-15/h8,10-11,13,17H,1-7,9H2/t10?,11?,13?,15-/m1/s1
InChIKeyZCCAXLPFLIOJJV-SJTRIUTJSA-N
XLogP2.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 52.23
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxolane]-2-one?
The IUPAC name of (3R)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxolane]-2-one (CID 44565550) is (3R)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxolane]-2-one.
What is the SMILES notation for (3R)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxolane]-2-one?
The canonical SMILES for (3R)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxolane]-2-one is O=C1C2C=C(I)C(CC2OCCCCO)[C@]12CCCO2.
What is the InChIKey of (3R)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxolane]-2-one?
The InChIKey is ZCCAXLPFLIOJJV-SJTRIUTJSA-N. The full InChI is InChI=1S/C15H21IO4/c16-12-8-10-13(19-6-2-1-5-17)9-11(12)15(14(10)18)4-3-7-20-15/h8,10-11,13,17H,1-7,9H2/t10?,11?,13?,15-/m1/s1.
What are the key properties of (3R)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxolane]-2-one?
(3R)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxolane]-2-one has a molecular weight of 392.23 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxolane]-2-one is sourced from PubChem (CID 44565550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).