1-[(1R,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-7-hydroxy-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one

C23H24F2O3S — CID 68934165

IUPAC1-[(1R,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-7-hydroxy-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CC(O)[C@@H]1S2
InChIInChI=1S/C23H24F2O3S/c1-2-18(26)21-20(12-17-11-19(27)23(21)29-17)28-22(13-3-7-15(24)8-4-13)14-5-9-16(25)10-6-14/h3-10,17,19-23,27H,2,11-12H2,1H3/t17?,19?,20-,21+,23+/m1/s1
InChIKeyHGLLFRUAEZEILB-HEINFKHUSA-N
MW418.51 g/mol
LogP4.67
Rot. Bonds6

About 1-[(1R,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-7-hydroxy-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one

1-[(1R,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-7-hydroxy-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 68934165) has the molecular formula C23H24F2O3S and a molecular weight of 418.51 g/mol. Its IUPAC name is 1-[(1R,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-7-hydroxy-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-7-hydroxy-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID68934165
Molecular FormulaC23H24F2O3S
Molecular Weight418.51 g/mol
Exact Mass418.14
IUPAC Name1-[(1R,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-7-hydroxy-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CC(O)[C@@H]1S2
InChIInChI=1S/C23H24F2O3S/c1-2-18(26)21-20(12-17-11-19(27)23(21)29-17)28-22(13-3-7-15(24)8-4-13)14-5-9-16(25)10-6-14/h3-10,17,19-23,27H,2,11-12H2,1H3/t17?,19?,20-,21+,23+/m1/s1
InChIKeyHGLLFRUAEZEILB-HEINFKHUSA-N
XLogP4.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68931630
(3S,4R,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octan-6-ol
CID 87683971
(3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol
CID 87681573
methyl (1S,2R,3S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22860160
methyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 18756295
ethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
CID 71458016
3-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]propanoic acid;hydrochloride
CID 67831048
(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 24978533
4-[bis(4-fluorophenyl)methoxy]-1-methylpiperidine;(E)-but-2-enedioic acid
CID 19874421
4-[bis(4-fluorophenyl)methoxy]-1-methylpiperidine;but-2-enedioic acid
CID 67831676
1-[(1R,2S,3S)-3-(4-fluorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68929156
1-[(1R,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68931182

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-7-hydroxy-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of 1-[(1R,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-7-hydroxy-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 68934165) is 1-[(1R,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-7-hydroxy-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-7-hydroxy-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for 1-[(1R,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-7-hydroxy-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one is CCC(=O)[C@H]1[C@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CC(O)[C@@H]1S2.
What is the InChIKey of 1-[(1R,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-7-hydroxy-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is HGLLFRUAEZEILB-HEINFKHUSA-N. The full InChI is InChI=1S/C23H24F2O3S/c1-2-18(26)21-20(12-17-11-19(27)23(21)29-17)28-22(13-3-7-15(24)8-4-13)14-5-9-16(25)10-6-14/h3-10,17,19-23,27H,2,11-12H2,1H3/t17?,19?,20-,21+,23+/m1/s1.
What are the key properties of 1-[(1R,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-7-hydroxy-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one?
1-[(1R,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-7-hydroxy-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 418.51 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-7-hydroxy-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 68934165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).