1'-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1-hydroxypropan-2-yl]-5,5-diphenyl-4-propan-2-ylspiro[1,3-oxazolidin-3-ium-3,4'-2-oxa-4-azoniabicyclo[1.1.0]butane]-2-one

C28H33FNO6+ — CID 123294621

IUPAC1'-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1-hydroxypropan-2-yl]-5,5-diphenyl-4-propan-2-ylspiro[1,3-oxazolidin-3-ium-3,4'-2-oxa-4-azoniabicyclo[1.1.0]butane]-2-one
SMILESCC(C)C1C(c2ccccc2)(c2ccccc2)OC(=O)[N+]12C1OC12C(C)(F)C(O)C1COC(C)(C)O1
InChIInChI=1S/C28H33FNO6/c1-17(2)21-27(18-12-8-6-9-13-18,19-14-10-7-11-15-19)36-24(32)30(21)23-28(30,35-23)26(5,29)22(31)20-16-33-25(3,4)34-20/h6-15,17,20-23,31H,16H2,1-5H3/q+1
InChIKeyQLQYVSCWSXDQEQ-UHFFFAOYSA-N
MW498.57 g/mol
LogP4.23
Rot. Bonds6

About 1'-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1-hydroxypropan-2-yl]-5,5-diphenyl-4-propan-2-ylspiro[1,3-oxazolidin-3-ium-3,4'-2-oxa-4-azoniabicyclo[1.1.0]butane]-2-one

1'-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1-hydroxypropan-2-yl]-5,5-diphenyl-4-propan-2-ylspiro[1,3-oxazolidin-3-ium-3,4'-2-oxa-4-azoniabicyclo[1.1.0]butane]-2-one (PubChem CID 123294621) has the molecular formula C28H33FNO6+ and a molecular weight of 498.57 g/mol. Its IUPAC name is 1'-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1-hydroxypropan-2-yl]-5,5-diphenyl-4-propan-2-ylspiro[1,3-oxazolidin-3-ium-3,4'-2-oxa-4-azoniabicyclo[1.1.0]butane]-2-one.

Molecular Properties

Compound Name1'-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1-hydroxypropan-2-yl]-5,5-diphenyl-4-propan-2-ylspiro[1,3-oxazolidin-3-ium-3,4'-2-oxa-4-azoniabicyclo[1.1.0]butane]-2-one
PubChem CID123294621
Molecular FormulaC28H33FNO6+
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name1'-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1-hydroxypropan-2-yl]-5,5-diphenyl-4-propan-2-ylspiro[1,3-oxazolidin-3-ium-3,4'-2-oxa-4-azoniabicyclo[1.1.0]butane]-2-one
SMILESCC(C)C1C(c2ccccc2)(c2ccccc2)OC(=O)[N+]12C1OC12C(C)(F)C(O)C1COC(C)(C)O1
InChIInChI=1S/C28H33FNO6/c1-17(2)21-27(18-12-8-6-9-13-18,19-14-10-7-11-15-19)36-24(32)30(21)23-28(30,35-23)26(5,29)22(31)20-16-33-25(3,4)34-20/h6-15,17,20-23,31H,16H2,1-5H3/q+1
InChIKeyQLQYVSCWSXDQEQ-UHFFFAOYSA-N
XLogP4.23
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.23
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 1'-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1-hydroxypropan-2-yl]-5,5-diphenyl-4-propan-2-ylspiro[1,3-oxazolidin-3-ium-3,4'-2-oxa-4-azoniabicyclo[1.1.0]butane]-2-one?
The IUPAC name of 1'-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1-hydroxypropan-2-yl]-5,5-diphenyl-4-propan-2-ylspiro[1,3-oxazolidin-3-ium-3,4'-2-oxa-4-azoniabicyclo[1.1.0]butane]-2-one (CID 123294621) is 1'-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1-hydroxypropan-2-yl]-5,5-diphenyl-4-propan-2-ylspiro[1,3-oxazolidin-3-ium-3,4'-2-oxa-4-azoniabicyclo[1.1.0]butane]-2-one.
What is the SMILES notation for 1'-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1-hydroxypropan-2-yl]-5,5-diphenyl-4-propan-2-ylspiro[1,3-oxazolidin-3-ium-3,4'-2-oxa-4-azoniabicyclo[1.1.0]butane]-2-one?
The canonical SMILES for 1'-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1-hydroxypropan-2-yl]-5,5-diphenyl-4-propan-2-ylspiro[1,3-oxazolidin-3-ium-3,4'-2-oxa-4-azoniabicyclo[1.1.0]butane]-2-one is CC(C)C1C(c2ccccc2)(c2ccccc2)OC(=O)[N+]12C1OC12C(C)(F)C(O)C1COC(C)(C)O1.
What is the InChIKey of 1'-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1-hydroxypropan-2-yl]-5,5-diphenyl-4-propan-2-ylspiro[1,3-oxazolidin-3-ium-3,4'-2-oxa-4-azoniabicyclo[1.1.0]butane]-2-one?
The InChIKey is QLQYVSCWSXDQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FNO6/c1-17(2)21-27(18-12-8-6-9-13-18,19-14-10-7-11-15-19)36-24(32)30(21)23-28(30,35-23)26(5,29)22(31)20-16-33-25(3,4)34-20/h6-15,17,20-23,31H,16H2,1-5H3/q+1.
What are the key properties of 1'-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1-hydroxypropan-2-yl]-5,5-diphenyl-4-propan-2-ylspiro[1,3-oxazolidin-3-ium-3,4'-2-oxa-4-azoniabicyclo[1.1.0]butane]-2-one?
1'-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1-hydroxypropan-2-yl]-5,5-diphenyl-4-propan-2-ylspiro[1,3-oxazolidin-3-ium-3,4'-2-oxa-4-azoniabicyclo[1.1.0]butane]-2-one has a molecular weight of 498.57 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1-hydroxypropan-2-yl]-5,5-diphenyl-4-propan-2-ylspiro[1,3-oxazolidin-3-ium-3,4'-2-oxa-4-azoniabicyclo[1.1.0]butane]-2-one is sourced from PubChem (CID 123294621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).