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Also known as: 1204185-88-5, Schembl12087487, Amy30074, Ac-29283, (3ar,4r,5r,6as)-4-[(e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2h-cyclopenta[b]furan-2,5-diol, 2h-cyclopenta[b]furan-2,5-diol,hexahydro-4-[(1e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]-,(3ar,4r,5r,6as)-
Molecular Formula
C18H21F3O5
Molecular Weight
374.4  g/mol
InChI Key
RCIZQFNBJUSVHP-IECRFCCBSA-N

CAS 1204185-88-5
1 2D Structure

CAS 1204185-88-5

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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
2.1.2 InChI
InChI=1S/C18H21F3O5/c19-18(20,21)10-2-1-3-12(6-10)25-9-11(22)4-5-13-14-7-17(24)26-16(14)8-15(13)23/h1-6,11,13-17,22-24H,7-9H2/b5-4+/t11-,13-,14-,15-,16+,17?/m1/s1
2.1.3 InChI Key
RCIZQFNBJUSVHP-IECRFCCBSA-N
2.1.4 Canonical SMILES
C1C2C(CC(C2C=CC(COC3=CC=CC(=C3)C(F)(F)F)O)O)OC1O
2.1.5 Isomeric SMILES
C1[C@H]([C@@H]([C@@H]2[C@H]1OC(C2)O)/C=C/[C@H](COC3=CC=CC(=C3)C(F)(F)F)O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1204185-88-5

2. Schembl12087487

3. Amy30074

4. Ac-29283

5. (3ar,4r,5r,6as)-4-[(e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2h-cyclopenta[b]furan-2,5-diol

6. 2h-cyclopenta[b]furan-2,5-diol,hexahydro-4-[(1e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]-,(3ar,4r,5r,6as)-

2.3 Create Date
2012-08-19
3 Chemical and Physical Properties
Molecular Weight 374.4 g/mol
Molecular Formula C18H21F3O5
XLogP32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass374.13410825 g/mol
Monoisotopic Mass374.13410825 g/mol
Topological Polar Surface Area79.2 Ų
Heavy Atom Count26
Formal Charge0
Complexity498
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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