tert-butyl 2-[(4S,6R)-6-ethenyl-5,5-difluoro-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C14H22F2O4 — CID 71534451

IUPACtert-butyl 2-[(4S,6R)-6-ethenyl-5,5-difluoro-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESC=C[C@H]1OC(C)(C)O[C@@H](CC(=O)OC(C)(C)C)C1(F)F
InChIInChI=1S/C14H22F2O4/c1-7-9-14(15,16)10(19-13(5,6)18-9)8-11(17)20-12(2,3)4/h7,9-10H,1,8H2,2-6H3/t9-,10+/m1/s1
InChIKeyKRRHTZWRNJPUTH-ZJUUUORDSA-N
MW292.32 g/mol
LogP3.06
Rot. Bonds3

About tert-butyl 2-[(4S,6R)-6-ethenyl-5,5-difluoro-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4S,6R)-6-ethenyl-5,5-difluoro-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 71534451) has the molecular formula C14H22F2O4 and a molecular weight of 292.32 g/mol. Its IUPAC name is tert-butyl 2-[(4S,6R)-6-ethenyl-5,5-difluoro-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4S,6R)-6-ethenyl-5,5-difluoro-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID71534451
Molecular FormulaC14H22F2O4
Molecular Weight292.32 g/mol
Exact Mass292.15
IUPAC Nametert-butyl 2-[(4S,6R)-6-ethenyl-5,5-difluoro-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESC=C[C@H]1OC(C)(C)O[C@@H](CC(=O)OC(C)(C)C)C1(F)F
InChIInChI=1S/C14H22F2O4/c1-7-9-14(15,16)10(19-13(5,6)18-9)8-11(17)20-12(2,3)4/h7,9-10H,1,8H2,2-6H3/t9-,10+/m1/s1
InChIKeyKRRHTZWRNJPUTH-ZJUUUORDSA-N
XLogP3.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(4S,6R)-6-ethenyl-5,5-difluoro-2,2-dimethyl-1,3-dioxan-4-yl]acetate with MolForge

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Related Compounds

tert-butyl (2S,3R,6R)-5-(difluoromethylidene)-2-methoxy-6-methyloxane-3-carboxylate
CID 134996216
methyl 2-[(4R,6S)-6-ethenyl-1,3-dioxan-4-yl]acetate
CID 138980614
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]acetate
CID 162401199
tert-butyl 2-[6-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 11394928
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate
CID 11734269
6-Ethenyl-2,2-dimethyl-1,3-dioxane-4-acetic acid, ethyl ester
CID 14402913
ethyl 2-((4S,6R)-2,2-dimethyl-6-vinyl-1,3-dioxan-4-yl)acetate
CID 14402914
2,2-dimethyl-4-methoxycarbonylmethyl-6-[E-2-(tributylstannyl)ethenyl]-1,3-dioxane
CID 19759826
tert-butyl 2-[2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate
CID 19759840
2-(6-Ethenyl-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid
CID 19900528
ethyl 2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 45098029
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate
CID 59712139

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S,6R)-6-ethenyl-5,5-difluoro-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4S,6R)-6-ethenyl-5,5-difluoro-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 71534451) is tert-butyl 2-[(4S,6R)-6-ethenyl-5,5-difluoro-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4S,6R)-6-ethenyl-5,5-difluoro-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4S,6R)-6-ethenyl-5,5-difluoro-2,2-dimethyl-1,3-dioxan-4-yl]acetate is C=C[C@H]1OC(C)(C)O[C@@H](CC(=O)OC(C)(C)C)C1(F)F.
What is the InChIKey of tert-butyl 2-[(4S,6R)-6-ethenyl-5,5-difluoro-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is KRRHTZWRNJPUTH-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H22F2O4/c1-7-9-14(15,16)10(19-13(5,6)18-9)8-11(17)20-12(2,3)4/h7,9-10H,1,8H2,2-6H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl 2-[(4S,6R)-6-ethenyl-5,5-difluoro-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4S,6R)-6-ethenyl-5,5-difluoro-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 292.32 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4S,6R)-6-ethenyl-5,5-difluoro-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 71534451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).