(2S,3S,4S,6R)-4-fluoro-3-methyl-2,6-bis(2-phenylethyl)oxane

C22H27FO — CID 101396580

IUPAC(2S,3S,4S,6R)-4-fluoro-3-methyl-2,6-bis(2-phenylethyl)oxane
SMILESC[C@H]1[C@H](CCc2ccccc2)O[C@H](CCc2ccccc2)C[C@@H]1F
InChIInChI=1S/C22H27FO/c1-17-21(23)16-20(14-12-18-8-4-2-5-9-18)24-22(17)15-13-19-10-6-3-7-11-19/h2-11,17,20-22H,12-16H2,1H3/t17-,20-,21+,22+/m1/s1
InChIKeyAFQRZSCFUDOVGB-GFRNBQLOSA-N
MW326.45 g/mol
LogP5.38
Rot. Bonds6

About (2S,3S,4S,6R)-4-fluoro-3-methyl-2,6-bis(2-phenylethyl)oxane

(2S,3S,4S,6R)-4-fluoro-3-methyl-2,6-bis(2-phenylethyl)oxane (PubChem CID 101396580) has the molecular formula C22H27FO and a molecular weight of 326.45 g/mol. Its IUPAC name is (2S,3S,4S,6R)-4-fluoro-3-methyl-2,6-bis(2-phenylethyl)oxane.

Molecular Properties

Compound Name(2S,3S,4S,6R)-4-fluoro-3-methyl-2,6-bis(2-phenylethyl)oxane
PubChem CID101396580
Molecular FormulaC22H27FO
Molecular Weight326.45 g/mol
Exact Mass326.20
IUPAC Name(2S,3S,4S,6R)-4-fluoro-3-methyl-2,6-bis(2-phenylethyl)oxane
SMILESC[C@H]1[C@H](CCc2ccccc2)O[C@H](CCc2ccccc2)C[C@@H]1F
InChIInChI=1S/C22H27FO/c1-17-21(23)16-20(14-12-18-8-4-2-5-9-18)24-22(17)15-13-19-10-6-3-7-11-19/h2-11,17,20-22H,12-16H2,1H3/t17-,20-,21+,22+/m1/s1
InChIKeyAFQRZSCFUDOVGB-GFRNBQLOSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.45
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,6R)-4-fluoro-3-methyl-2,6-bis(2-phenylethyl)oxane?
The IUPAC name of (2S,3S,4S,6R)-4-fluoro-3-methyl-2,6-bis(2-phenylethyl)oxane (CID 101396580) is (2S,3S,4S,6R)-4-fluoro-3-methyl-2,6-bis(2-phenylethyl)oxane.
What is the SMILES notation for (2S,3S,4S,6R)-4-fluoro-3-methyl-2,6-bis(2-phenylethyl)oxane?
The canonical SMILES for (2S,3S,4S,6R)-4-fluoro-3-methyl-2,6-bis(2-phenylethyl)oxane is C[C@H]1[C@H](CCc2ccccc2)O[C@H](CCc2ccccc2)C[C@@H]1F.
What is the InChIKey of (2S,3S,4S,6R)-4-fluoro-3-methyl-2,6-bis(2-phenylethyl)oxane?
The InChIKey is AFQRZSCFUDOVGB-GFRNBQLOSA-N. The full InChI is InChI=1S/C22H27FO/c1-17-21(23)16-20(14-12-18-8-4-2-5-9-18)24-22(17)15-13-19-10-6-3-7-11-19/h2-11,17,20-22H,12-16H2,1H3/t17-,20-,21+,22+/m1/s1.
What are the key properties of (2S,3S,4S,6R)-4-fluoro-3-methyl-2,6-bis(2-phenylethyl)oxane?
(2S,3S,4S,6R)-4-fluoro-3-methyl-2,6-bis(2-phenylethyl)oxane has a molecular weight of 326.45 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,6R)-4-fluoro-3-methyl-2,6-bis(2-phenylethyl)oxane is sourced from PubChem (CID 101396580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).