6-[(3S,4S,5R)-4,5-dimethyloxolan-3-yl]-2,3-difluorophenol

C12H14F2O2 — CID 167221232

IUPAC6-[(3S,4S,5R)-4,5-dimethyloxolan-3-yl]-2,3-difluorophenol
SMILESC[C@H]1[C@@H](c2ccc(F)c(F)c2O)CO[C@@H]1C
InChIInChI=1S/C12H14F2O2/c1-6-7(2)16-5-9(6)8-3-4-10(13)11(14)12(8)15/h3-4,6-7,9,15H,5H2,1-2H3/t6-,7-,9+/m1/s1
InChIKeyJDTLZYVZIWHELJ-BHNWBGBOSA-N
MW228.24 g/mol
LogP2.81
Rot. Bonds1

About 6-[(3S,4S,5R)-4,5-dimethyloxolan-3-yl]-2,3-difluorophenol

6-[(3S,4S,5R)-4,5-dimethyloxolan-3-yl]-2,3-difluorophenol (PubChem CID 167221232) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 6-[(3S,4S,5R)-4,5-dimethyloxolan-3-yl]-2,3-difluorophenol.

Molecular Properties

Compound Name6-[(3S,4S,5R)-4,5-dimethyloxolan-3-yl]-2,3-difluorophenol
PubChem CID167221232
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name6-[(3S,4S,5R)-4,5-dimethyloxolan-3-yl]-2,3-difluorophenol
SMILESC[C@H]1[C@@H](c2ccc(F)c(F)c2O)CO[C@@H]1C
InChIInChI=1S/C12H14F2O2/c1-6-7(2)16-5-9(6)8-3-4-10(13)11(14)12(8)15/h3-4,6-7,9,15H,5H2,1-2H3/t6-,7-,9+/m1/s1
InChIKeyJDTLZYVZIWHELJ-BHNWBGBOSA-N
XLogP2.81
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S,5R)-4,5-dimethyloxolan-3-yl]-2,3-difluorophenol?
The IUPAC name of 6-[(3S,4S,5R)-4,5-dimethyloxolan-3-yl]-2,3-difluorophenol (CID 167221232) is 6-[(3S,4S,5R)-4,5-dimethyloxolan-3-yl]-2,3-difluorophenol.
What is the SMILES notation for 6-[(3S,4S,5R)-4,5-dimethyloxolan-3-yl]-2,3-difluorophenol?
The canonical SMILES for 6-[(3S,4S,5R)-4,5-dimethyloxolan-3-yl]-2,3-difluorophenol is C[C@H]1[C@@H](c2ccc(F)c(F)c2O)CO[C@@H]1C.
What is the InChIKey of 6-[(3S,4S,5R)-4,5-dimethyloxolan-3-yl]-2,3-difluorophenol?
The InChIKey is JDTLZYVZIWHELJ-BHNWBGBOSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-6-7(2)16-5-9(6)8-3-4-10(13)11(14)12(8)15/h3-4,6-7,9,15H,5H2,1-2H3/t6-,7-,9+/m1/s1.
What are the key properties of 6-[(3S,4S,5R)-4,5-dimethyloxolan-3-yl]-2,3-difluorophenol?
6-[(3S,4S,5R)-4,5-dimethyloxolan-3-yl]-2,3-difluorophenol has a molecular weight of 228.24 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S,5R)-4,5-dimethyloxolan-3-yl]-2,3-difluorophenol is sourced from PubChem (CID 167221232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).