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

C13H16Br2O4 — CID 25082507

IUPAC(1R,3R,4R,7S)-1,5-dibromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESO=C1[C@@]2(Br)C=C(Br)[C@H](C[C@@H]2OCCCCO)[C@@]12CO2
InChIInChI=1S/C13H16Br2O4/c14-9-6-12(15)10(18-4-2-1-3-16)5-8(9)13(7-19-13)11(12)17/h6,8,10,16H,1-5,7H2/t8-,10-,12+,13-/m0/s1
InChIKeyHZRLOKMRNZXMHM-ZDAZMGEQSA-N
MW396.08 g/mol
LogP1.93
Rot. Bonds5

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

(1R,3R,4R,7S)-1,5-dibromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (PubChem CID 25082507) has the molecular formula C13H16Br2O4 and a molecular weight of 396.08 g/mol. Its IUPAC name is (1R,3R,4R,7S)-1,5-dibromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(1R,3R,4R,7S)-1,5-dibromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
PubChem CID25082507
Molecular FormulaC13H16Br2O4
Molecular Weight396.08 g/mol
Exact Mass393.94
IUPAC Name(1R,3R,4R,7S)-1,5-dibromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESO=C1[C@@]2(Br)C=C(Br)[C@H](C[C@@H]2OCCCCO)[C@@]12CO2
InChIInChI=1S/C13H16Br2O4/c14-9-6-12(15)10(18-4-2-1-3-16)5-8(9)13(7-19-13)11(12)17/h6,8,10,16H,1-5,7H2/t8-,10-,12+,13-/m0/s1
InChIKeyHZRLOKMRNZXMHM-ZDAZMGEQSA-N
XLogP1.93
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,7S)-1,5-dibromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The IUPAC name of (1R,3R,4R,7S)-1,5-dibromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (CID 25082507) is (1R,3R,4R,7S)-1,5-dibromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.
What is the SMILES notation for (1R,3R,4R,7S)-1,5-dibromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The canonical SMILES for (1R,3R,4R,7S)-1,5-dibromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is O=C1[C@@]2(Br)C=C(Br)[C@H](C[C@@H]2OCCCCO)[C@@]12CO2.
What is the InChIKey of (1R,3R,4R,7S)-1,5-dibromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The InChIKey is HZRLOKMRNZXMHM-ZDAZMGEQSA-N. The full InChI is InChI=1S/C13H16Br2O4/c14-9-6-12(15)10(18-4-2-1-3-16)5-8(9)13(7-19-13)11(12)17/h6,8,10,16H,1-5,7H2/t8-,10-,12+,13-/m0/s1.
What are the key properties of (1R,3R,4R,7S)-1,5-dibromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
(1R,3R,4R,7S)-1,5-dibromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one has a molecular weight of 396.08 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,7S)-1,5-dibromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is sourced from PubChem (CID 25082507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).