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

C13H17IO4 — CID 25091419

IUPAC(1S,3R,4R,7S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESO=C1[C@H]2C=C(I)[C@H](C[C@@H]2OCCCCO)[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-/m0/s1
InChIKeyXSHRZDCLRVNXBY-PZEZNAACSA-N
MW364.18 g/mol
LogP1.45
Rot. Bonds5

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

(1S,3R,4R,7S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (PubChem CID 25091419) has the molecular formula C13H17IO4 and a molecular weight of 364.18 g/mol. Its IUPAC name is (1S,3R,4R,7S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(1S,3R,4R,7S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
PubChem CID25091419
Molecular FormulaC13H17IO4
Molecular Weight364.18 g/mol
Exact Mass364.02
IUPAC Name(1S,3R,4R,7S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESO=C1[C@H]2C=C(I)[C@H](C[C@@H]2OCCCCO)[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-/m0/s1
InChIKeyXSHRZDCLRVNXBY-PZEZNAACSA-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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Related Compounds

(3S)-5-bromo-7-(6-hydroxyhexoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 44565546
(3S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 44565548
(3S)-7-(6-hydroxyhexoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 44565549
(3R)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxolane]-2-one
CID 44565550
(1S,3R,4R,7S)-7-butoxy-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 25084351
7-Butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 134975083
(1S,3R,4R,7S)-5-bromo-7-butoxy-1-(hydroxymethyl)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 25075027
(1S,3R,4R,7S)-5-bromo-7-(6-hydroxyhexoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 25076101
(1S,3R,4R,7S)-5-bromo-7-[2-(2-hydroxyethoxy)ethoxy]spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 25076480
(1S,3R,4R,7S)-7-[2-(2-hydroxyethoxy)ethoxy]-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 25084350
(1S,3R,4R,7S)-5-bromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 25087038
(1S,3R,4R,7S)-7-(6-hydroxyhexoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 25090702

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,7S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The IUPAC name of (1S,3R,4R,7S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (CID 25091419) is (1S,3R,4R,7S)-7-(4-hydroxybutoxy)-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-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The canonical SMILES for (1S,3R,4R,7S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is O=C1[C@H]2C=C(I)[C@H](C[C@@H]2OCCCCO)[C@@]12CO2.
What is the InChIKey of (1S,3R,4R,7S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The InChIKey is XSHRZDCLRVNXBY-PZEZNAACSA-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-/m0/s1.
What are the key properties of (1S,3R,4R,7S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
(1S,3R,4R,7S)-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 (1S,3R,4R,7S)-7-(4-hydroxybutoxy)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is sourced from PubChem (CID 25091419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).