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CAS 1204185-88-5

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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

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 Formula	C₁₈H₂₁F₃O₅
Molecular Weight	374.4 g/mol
XLogP3	2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	374.13410825 g/mol
Monoisotopic Mass	374.13410825 g/mol
Topological Polar Surface Area	79.2 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	498
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1