[(1S,2S,4S,4'R)-4'-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxyspiro[5-oxabicyclo[2.1.0]pentane-2,2'-cyclopentane]-1'-yl]-trimethylazanium

C21H26NO4S2+ — CID 89366128

IUPAC[(1S,2S,4S,4'R)-4'-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxyspiro[5-oxabicyclo[2.1.0]pentane-2,2'-cyclopentane]-1'-yl]-trimethylazanium
SMILESC[N+](C)(C)C1C[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)C[C@]12C[C@@H]1O[C@H]12
InChIInChI=1S/C21H26NO4S2/c1-22(2,3)15-10-13(11-20(15)12-14-18(20)26-14)25-19(23)21(24,16-6-4-8-27-16)17-7-5-9-28-17/h4-9,13-15,18,24H,10-12H2,1-3H3/q+1/t13-,14-,15?,18+,20-/m0/s1
InChIKeyOIXVVMOYASOUII-YHIWDLBXSA-N
MW420.58 g/mol
LogP2.98
Rot. Bonds5

About [(1S,2S,4S,4'R)-4'-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxyspiro[5-oxabicyclo[2.1.0]pentane-2,2'-cyclopentane]-1'-yl]-trimethylazanium

[(1S,2S,4S,4'R)-4'-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxyspiro[5-oxabicyclo[2.1.0]pentane-2,2'-cyclopentane]-1'-yl]-trimethylazanium (PubChem CID 89366128) has the molecular formula C21H26NO4S2+ and a molecular weight of 420.58 g/mol. Its IUPAC name is [(1S,2S,4S,4'R)-4'-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxyspiro[5-oxabicyclo[2.1.0]pentane-2,2'-cyclopentane]-1'-yl]-trimethylazanium.

Molecular Properties

Compound Name[(1S,2S,4S,4'R)-4'-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxyspiro[5-oxabicyclo[2.1.0]pentane-2,2'-cyclopentane]-1'-yl]-trimethylazanium
PubChem CID89366128
Molecular FormulaC21H26NO4S2+
Molecular Weight420.58 g/mol
Exact Mass420.13
IUPAC Name[(1S,2S,4S,4'R)-4'-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxyspiro[5-oxabicyclo[2.1.0]pentane-2,2'-cyclopentane]-1'-yl]-trimethylazanium
SMILESC[N+](C)(C)C1C[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)C[C@]12C[C@@H]1O[C@H]12
InChIInChI=1S/C21H26NO4S2/c1-22(2,3)15-10-13(11-20(15)12-14-18(20)26-14)25-19(23)21(24,16-6-4-8-27-16)17-7-5-9-28-17/h4-9,13-15,18,24H,10-12H2,1-3H3/q+1/t13-,14-,15?,18+,20-/m0/s1
InChIKeyOIXVVMOYASOUII-YHIWDLBXSA-N
XLogP2.98
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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,2S,4S,4'R)-4'-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxyspiro[5-oxabicyclo[2.1.0]pentane-2,2'-cyclopentane]-1'-yl]-trimethylazanium?
The IUPAC name of [(1S,2S,4S,4'R)-4'-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxyspiro[5-oxabicyclo[2.1.0]pentane-2,2'-cyclopentane]-1'-yl]-trimethylazanium (CID 89366128) is [(1S,2S,4S,4'R)-4'-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxyspiro[5-oxabicyclo[2.1.0]pentane-2,2'-cyclopentane]-1'-yl]-trimethylazanium.
What is the SMILES notation for [(1S,2S,4S,4'R)-4'-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxyspiro[5-oxabicyclo[2.1.0]pentane-2,2'-cyclopentane]-1'-yl]-trimethylazanium?
The canonical SMILES for [(1S,2S,4S,4'R)-4'-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxyspiro[5-oxabicyclo[2.1.0]pentane-2,2'-cyclopentane]-1'-yl]-trimethylazanium is C[N+](C)(C)C1C[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)C[C@]12C[C@@H]1O[C@H]12.
What is the InChIKey of [(1S,2S,4S,4'R)-4'-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxyspiro[5-oxabicyclo[2.1.0]pentane-2,2'-cyclopentane]-1'-yl]-trimethylazanium?
The InChIKey is OIXVVMOYASOUII-YHIWDLBXSA-N. The full InChI is InChI=1S/C21H26NO4S2/c1-22(2,3)15-10-13(11-20(15)12-14-18(20)26-14)25-19(23)21(24,16-6-4-8-27-16)17-7-5-9-28-17/h4-9,13-15,18,24H,10-12H2,1-3H3/q+1/t13-,14-,15?,18+,20-/m0/s1.
What are the key properties of [(1S,2S,4S,4'R)-4'-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxyspiro[5-oxabicyclo[2.1.0]pentane-2,2'-cyclopentane]-1'-yl]-trimethylazanium?
[(1S,2S,4S,4'R)-4'-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxyspiro[5-oxabicyclo[2.1.0]pentane-2,2'-cyclopentane]-1'-yl]-trimethylazanium has a molecular weight of 420.58 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,4'R)-4'-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxyspiro[5-oxabicyclo[2.1.0]pentane-2,2'-cyclopentane]-1'-yl]-trimethylazanium is sourced from PubChem (CID 89366128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).