(1S,3R,4R,7S)-5-bromo-7-(6-hydroxyhexoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one

C15H21BrO4 — CID 25076101

IUPAC(1S,3R,4R,7S)-5-bromo-7-(6-hydroxyhexoxy)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]2OCCCCCCO)[C@@]12CO2
InChIInChI=1S/C15H21BrO4/c16-12-7-10-13(19-6-4-2-1-3-5-17)8-11(12)15(9-20-15)14(10)18/h7,10-11,13,17H,1-6,8-9H2/t10-,11-,13-,15-/m0/s1
InChIKeyVHTXGBQCZVQBHU-UHXUCMFUSA-N
MW345.23 g/mol
LogP2.19
Rot. Bonds7

About (1S,3R,4R,7S)-5-bromo-7-(6-hydroxyhexoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one

(1S,3R,4R,7S)-5-bromo-7-(6-hydroxyhexoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (PubChem CID 25076101) has the molecular formula C15H21BrO4 and a molecular weight of 345.23 g/mol. Its IUPAC name is (1S,3R,4R,7S)-5-bromo-7-(6-hydroxyhexoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(1S,3R,4R,7S)-5-bromo-7-(6-hydroxyhexoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
PubChem CID25076101
Molecular FormulaC15H21BrO4
Molecular Weight345.23 g/mol
Exact Mass344.06
IUPAC Name(1S,3R,4R,7S)-5-bromo-7-(6-hydroxyhexoxy)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]2OCCCCCCO)[C@@]12CO2
InChIInChI=1S/C15H21BrO4/c16-12-7-10-13(19-6-4-2-1-3-5-17)8-11(12)15(9-20-15)14(10)18/h7,10-11,13,17H,1-6,8-9H2/t10-,11-,13-,15-/m0/s1
InChIKeyVHTXGBQCZVQBHU-UHXUCMFUSA-N
XLogP2.19
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 52.19
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-(6-hydroxyhexoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The IUPAC name of (1S,3R,4R,7S)-5-bromo-7-(6-hydroxyhexoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (CID 25076101) is (1S,3R,4R,7S)-5-bromo-7-(6-hydroxyhexoxy)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-(6-hydroxyhexoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The canonical SMILES for (1S,3R,4R,7S)-5-bromo-7-(6-hydroxyhexoxy)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]2OCCCCCCO)[C@@]12CO2.
What is the InChIKey of (1S,3R,4R,7S)-5-bromo-7-(6-hydroxyhexoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The InChIKey is VHTXGBQCZVQBHU-UHXUCMFUSA-N. The full InChI is InChI=1S/C15H21BrO4/c16-12-7-10-13(19-6-4-2-1-3-5-17)8-11(12)15(9-20-15)14(10)18/h7,10-11,13,17H,1-6,8-9H2/t10-,11-,13-,15-/m0/s1.
What are the key properties of (1S,3R,4R,7S)-5-bromo-7-(6-hydroxyhexoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
(1S,3R,4R,7S)-5-bromo-7-(6-hydroxyhexoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one has a molecular weight of 345.23 g/mol, XLogP of 2.19, 7 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-(6-hydroxyhexoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is sourced from PubChem (CID 25076101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).