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

C13H17BrO4 — CID 25087038

IUPAC(1S,3R,4R,7S)-5-bromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESO=C1[C@H]2C=C(Br)[C@H](C[C@@H]2OCCCCO)[C@@]12CO2
InChIInChI=1S/C13H17BrO4/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
InChIKeyKADXIGAJTBHONR-PZEZNAACSA-N
MW317.18 g/mol
LogP1.41
Rot. Bonds5

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

(1S,3R,4R,7S)-5-bromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (PubChem CID 25087038) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is (1S,3R,4R,7S)-5-bromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(1S,3R,4R,7S)-5-bromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
PubChem CID25087038
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name(1S,3R,4R,7S)-5-bromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESO=C1[C@H]2C=C(Br)[C@H](C[C@@H]2OCCCCO)[C@@]12CO2
InChIInChI=1S/C13H17BrO4/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
InChIKeyKADXIGAJTBHONR-PZEZNAACSA-N
XLogP1.41
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-5-bromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The IUPAC name of (1S,3R,4R,7S)-5-bromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (CID 25087038) is (1S,3R,4R,7S)-5-bromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.
What is the SMILES notation for (1S,3R,4R,7S)-5-bromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The canonical SMILES for (1S,3R,4R,7S)-5-bromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is O=C1[C@H]2C=C(Br)[C@H](C[C@@H]2OCCCCO)[C@@]12CO2.
What is the InChIKey of (1S,3R,4R,7S)-5-bromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The InChIKey is KADXIGAJTBHONR-PZEZNAACSA-N. The full InChI is InChI=1S/C13H17BrO4/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)-5-bromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
(1S,3R,4R,7S)-5-bromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one has a molecular weight of 317.18 g/mol, XLogP of 1.41, 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)-5-bromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is sourced from PubChem (CID 25087038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).