CAS 114488-91-4

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Also known as: 114488-91-4, [(3ar,4r,5r,6as)-4-[(e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate, Schembl5574542, Amy30072, Ae-641/01179041, (1,1'-biphenyl)-4-carboxylic acid,(3ar,4r,5r,6as)-hexahydro-4-((1e,3r)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-buten-1-yl)-2-oxo-2h-cyclopenta[b]furan-5-yl ester

Molecular Formula

C₃₁H₂₇F₃O₆

Molecular Weight

552.5 g/mol

InChI Key

VZWHHXZBHHKWAP-QYNIEUIISA-N

1 2D Structure

CAS 114488-91-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3aR,4R,5R,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

2.1.2 InChI

InChI=1S/C31H27F3O6/c32-31(33,34)22-7-4-8-24(15-22)38-18-23(35)13-14-25-26-16-29(36)39-28(26)17-27(25)40-30(37)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h1-15,23,25-28,35H,16-18H2/b14-13+/t23-,25-,26-,27-,28+/m1/s1

2.1.3 InChI Key

VZWHHXZBHHKWAP-QYNIEUIISA-N

2.1.4 Canonical SMILES

C1C2C(CC(=O)O2)C(C1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C=CC(COC5=CC=CC(=C5)C(F)(F)F)O

2.1.5 Isomeric SMILES

C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)/C=C/[C@H](COC5=CC=CC(=C5)C(F)(F)F)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 114488-91-4

2. [(3ar,4r,5r,6as)-4-[(e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

3. Schembl5574542

4. Amy30072

5. Ae-641/01179041

6. (1,1'-biphenyl)-4-carboxylic Acid,(3ar,4r,5r,6as)-hexahydro-4-((1e,3r)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-buten-1-yl)-2-oxo-2h-cyclopenta[b]furan-5-yl Ester

7. [1,1'-biphenyl]-4-carboxylic Acid,(3ar,4r,5r,6as)-hexahydro-4-[(1e,3r)-3-hydroxy-4-[3- (trifluoromethyl)phenoxy]-1-buten-1-yl]-2-oxo-2h-cyclopenta[b]furan-5-yl Ester

2.3 Create Date

2006-11-06

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₂₇F₃O₆
Molecular Weight	552.5 g/mol
XLogP3	6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	552.17597306 g/mol
Monoisotopic Mass	552.17597306 g/mol
Topological Polar Surface Area	82.1 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	892
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1