2-[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol

C21H23F2NO3 — CID 16722233

IUPAC2-[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol
SMILESOCCC12CO[C@H](c3ccccc3CF)N1[C@H](c1ccccc1CF)OC2
InChIInChI=1S/C21H23F2NO3/c22-11-15-5-1-3-7-17(15)19-24-20(18-8-4-2-6-16(18)12-23)27-14-21(24,9-10-25)13-26-19/h1-8,19-20,25H,9-14H2/t19-,20+,21?
InChIKeyMHOPMOYQPQNDSO-WCRBZPEASA-N
MW375.42 g/mol
LogP3.81
Rot. Bonds6

About 2-[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol

2-[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol (PubChem CID 16722233) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol.

Molecular Properties

Compound Name2-[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol
PubChem CID16722233
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Name2-[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol
SMILESOCCC12CO[C@H](c3ccccc3CF)N1[C@H](c1ccccc1CF)OC2
InChIInChI=1S/C21H23F2NO3/c22-11-15-5-1-3-7-17(15)19-24-20(18-8-4-2-6-16(18)12-23)27-14-21(24,9-10-25)13-26-19/h1-8,19-20,25H,9-14H2/t19-,20+,21?
InChIKeyMHOPMOYQPQNDSO-WCRBZPEASA-N
XLogP3.81
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol with MolForge

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Related Compounds

1H,3H,5H-Oxazolo(3,4-c)oxazole-7a(7H)-methanol, 3,5-diphenyl-
CID 96863
(3,5-Di-p-tolyl-oxazolo[3,4-c]oxazol-7a-yl)-methanol
CID 626288
[(3R,5S)-3,5-bis(4-fluorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 16722711
[(3R,5R)-3,5-bis(4-fluorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 44597741
(4aR,8bS)-4a,8b-dihydro-2H-1,4-dioxa-8c-azapentaleno[1,6-ab]inden-2a(3H)-ylmethanol
CID 711453
4a,8b-Dihydro-2H-1,4-dioxa-8c-azapentaleno[1,6-ab]inden-2a(3H)-ylmethanol
CID 2732887
meso-GS 164
CID 9884060
2-[(3R,5S)-3,5-bis[3-(difluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol
CID 16722226
2-[(3R,5S)-3,5-bis[3-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol
CID 16722227
[(3R,5S)-3,5-bis(2-fluorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 16722231
[(5R)-3,5-bis[2-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 16722232
[(3S,5R)-3,5-bis[2-(difluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 16722243

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol?
The IUPAC name of 2-[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol (CID 16722233) is 2-[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol.
What is the SMILES notation for 2-[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol?
The canonical SMILES for 2-[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol is OCCC12CO[C@H](c3ccccc3CF)N1[C@H](c1ccccc1CF)OC2.
What is the InChIKey of 2-[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol?
The InChIKey is MHOPMOYQPQNDSO-WCRBZPEASA-N. The full InChI is InChI=1S/C21H23F2NO3/c22-11-15-5-1-3-7-17(15)19-24-20(18-8-4-2-6-16(18)12-23)27-14-21(24,9-10-25)13-26-19/h1-8,19-20,25H,9-14H2/t19-,20+,21?.
What are the key properties of 2-[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol?
2-[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol has a molecular weight of 375.42 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol is sourced from PubChem (CID 16722233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).