(2S,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester

C22H22F2O4 — CID 44323131

IUPACmethyl (2S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CC2CCC1O2)OC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
InChIInChI=1S/C22H22F2O4/c1-26-22(25)20-18-11-10-17(27-18)12-19(20)28-21(13-2-6-15(23)7-3-13)14-4-8-16(24)9-5-14/h2-9,17-21H,10-12H2,1H3/t17?,18?,19-,20+/m1/s1
InChIKeyIXQQMWIAXLMOHP-TUNPWDSISA-N
MW388.40 g/mol
LogP4.00
Rot. Bonds6

About (2S,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester

(2S,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester (PubChem CID 44323131) has the molecular formula C22H22F2O4 and a molecular weight of 388.40 g/mol. Its IUPAC name is methyl (2S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name(2S,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
PubChem CID44323131
Molecular FormulaC22H22F2O4
Molecular Weight388.40 g/mol
Exact Mass388.15
IUPAC Namemethyl (2S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CC2CCC1O2)OC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
InChIInChI=1S/C22H22F2O4/c1-26-22(25)20-18-11-10-17(27-18)12-19(20)28-21(13-2-6-15(23)7-3-13)14-4-8-16(24)9-5-14/h2-9,17-21H,10-12H2,1H3/t17?,18?,19-,20+/m1/s1
InChIKeyIXQQMWIAXLMOHP-TUNPWDSISA-N
XLogP4.00
TPSA44.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity507

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester with MolForge

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Related Compounds

(2R,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44323488
3-(4-Fluoro-phenyl)-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 18756309
6-{2-[8-(4-Fluoro-benzyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44461474
(2R,3S,3aS,6aR)-2-benzyl-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 72191682
1-(2-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 573510
Dimethyl 3,5-diphenyltetrahydro-2,4-furandicarboxylate
CID 11836756
(2S,3S)-3-Benzoyloxy-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44297304
(2R,3S)-3-Benzoyloxy-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44297322
1-(4-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 573406
3-(4-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 573487
3-(2-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 2893816
(2S,3S)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44323133

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester?
The IUPAC name of (2S,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester (CID 44323131) is methyl (2S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for (2S,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester?
The canonical SMILES for (2S,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester is COC(=O)[C@@H]1[C@@H](CC2CCC1O2)OC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.
What is the InChIKey of (2S,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester?
The InChIKey is IXQQMWIAXLMOHP-TUNPWDSISA-N. The full InChI is InChI=1S/C22H22F2O4/c1-26-22(25)20-18-11-10-17(27-18)12-19(20)28-21(13-2-6-15(23)7-3-13)14-4-8-16(24)9-5-14/h2-9,17-21H,10-12H2,1H3/t17?,18?,19-,20+/m1/s1.
What are the key properties of (2S,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester?
(2S,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester has a molecular weight of 388.40 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester is sourced from PubChem (CID 44323131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).