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

C18H19F3O4 — CID 148799134

IUPAC(3aR,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one
SMILESO=C1C[C@@H]2OCC[C@@H]2C1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3O4/c19-18(20,21)11-2-1-3-13(8-11)25-10-12(22)4-5-14-15-6-7-24-17(15)9-16(14)23/h1-5,8,12,14-15,17,22H,6-7,9-10H2/b5-4+/t12-,14?,15-,17+/m1/s1
InChIKeyONRJLZOXJWNNKQ-HEDMMBTLSA-N
MW356.34 g/mol
LogP3.00
Rot. Bonds5

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

(3aR,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one (PubChem CID 148799134) has the molecular formula C18H19F3O4 and a molecular weight of 356.34 g/mol. Its IUPAC name is (3aR,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one.

Molecular Properties

Compound Name(3aR,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one
PubChem CID148799134
Molecular FormulaC18H19F3O4
Molecular Weight356.34 g/mol
Exact Mass356.12
IUPAC Name(3aR,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one
SMILESO=C1C[C@@H]2OCC[C@@H]2C1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3O4/c19-18(20,21)11-2-1-3-13(8-11)25-10-12(22)4-5-14-15-6-7-24-17(15)9-16(14)23/h1-5,8,12,14-15,17,22H,6-7,9-10H2/b5-4+/t12-,14?,15-,17+/m1/s1
InChIKeyONRJLZOXJWNNKQ-HEDMMBTLSA-N
XLogP3.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one with MolForge

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Related Compounds

cis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol
CID 162589060
(E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol
CID 58289073
(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol
CID 71157349
[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 91289660
[(3aS,4S,5S,6aR)-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] benzoate
CID 156597023
2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid
CID 70945890
(2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one
CID 123330690
[(3aR,4R,5R,6aS)-4-[(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
CID 57367197
2-cyclopropyl-3-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 117245508
7-[(1R,2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67000790
7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 123504772
(E)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 124780932

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one?
The IUPAC name of (3aR,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one (CID 148799134) is (3aR,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one.
What is the SMILES notation for (3aR,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one?
The canonical SMILES for (3aR,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one is O=C1C[C@@H]2OCC[C@@H]2C1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of (3aR,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one?
The InChIKey is ONRJLZOXJWNNKQ-HEDMMBTLSA-N. The full InChI is InChI=1S/C18H19F3O4/c19-18(20,21)11-2-1-3-13(8-11)25-10-12(22)4-5-14-15-6-7-24-17(15)9-16(14)23/h1-5,8,12,14-15,17,22H,6-7,9-10H2/b5-4+/t12-,14?,15-,17+/m1/s1.
What are the key properties of (3aR,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one?
(3aR,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one has a molecular weight of 356.34 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one is sourced from PubChem (CID 148799134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).