tert-butyl (2S,3R,6R)-5-(difluoromethylidene)-2-methoxy-6-methyloxane-3-carboxylate

C13H20F2O4 — CID 134996216

IUPACtert-butyl (2S,3R,6R)-5-(difluoromethylidene)-2-methoxy-6-methyloxane-3-carboxylate
SMILESCO[C@H]1O[C@H](C)C(=C(F)F)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20F2O4/c1-7-8(10(14)15)6-9(12(17-5)18-7)11(16)19-13(2,3)4/h7,9,12H,6H2,1-5H3/t7-,9+,12+/m1/s1
InChIKeyGXQFWPWSXGGMRW-FDOIEUKUSA-N
MW278.30 g/mol
LogP2.88
Rot. Bonds2

About tert-butyl (2S,3R,6R)-5-(difluoromethylidene)-2-methoxy-6-methyloxane-3-carboxylate

tert-butyl (2S,3R,6R)-5-(difluoromethylidene)-2-methoxy-6-methyloxane-3-carboxylate (PubChem CID 134996216) has the molecular formula C13H20F2O4 and a molecular weight of 278.30 g/mol. Its IUPAC name is tert-butyl (2S,3R,6R)-5-(difluoromethylidene)-2-methoxy-6-methyloxane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,6R)-5-(difluoromethylidene)-2-methoxy-6-methyloxane-3-carboxylate
PubChem CID134996216
Molecular FormulaC13H20F2O4
Molecular Weight278.30 g/mol
Exact Mass278.13
IUPAC Nametert-butyl (2S,3R,6R)-5-(difluoromethylidene)-2-methoxy-6-methyloxane-3-carboxylate
SMILESCO[C@H]1O[C@H](C)C(=C(F)F)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20F2O4/c1-7-8(10(14)15)6-9(12(17-5)18-7)11(16)19-13(2,3)4/h7,9,12H,6H2,1-5H3/t7-,9+,12+/m1/s1
InChIKeyGXQFWPWSXGGMRW-FDOIEUKUSA-N
XLogP2.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,6R)-5-(difluoromethylidene)-2-methoxy-6-methyloxane-3-carboxylate?
The IUPAC name of tert-butyl (2S,3R,6R)-5-(difluoromethylidene)-2-methoxy-6-methyloxane-3-carboxylate (CID 134996216) is tert-butyl (2S,3R,6R)-5-(difluoromethylidene)-2-methoxy-6-methyloxane-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,6R)-5-(difluoromethylidene)-2-methoxy-6-methyloxane-3-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,6R)-5-(difluoromethylidene)-2-methoxy-6-methyloxane-3-carboxylate is CO[C@H]1O[C@H](C)C(=C(F)F)C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,6R)-5-(difluoromethylidene)-2-methoxy-6-methyloxane-3-carboxylate?
The InChIKey is GXQFWPWSXGGMRW-FDOIEUKUSA-N. The full InChI is InChI=1S/C13H20F2O4/c1-7-8(10(14)15)6-9(12(17-5)18-7)11(16)19-13(2,3)4/h7,9,12H,6H2,1-5H3/t7-,9+,12+/m1/s1.
What are the key properties of tert-butyl (2S,3R,6R)-5-(difluoromethylidene)-2-methoxy-6-methyloxane-3-carboxylate?
tert-butyl (2S,3R,6R)-5-(difluoromethylidene)-2-methoxy-6-methyloxane-3-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,6R)-5-(difluoromethylidene)-2-methoxy-6-methyloxane-3-carboxylate is sourced from PubChem (CID 134996216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).