(4R)-4-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

C18H21F3O5 — CID 127054488

IUPAC(4R)-4-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESOC(/C=C/[C@H]1C(O)CC2OC(O)CC21)COc1cccc(C(F)(F)F)c1
InChIInChI=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
InChIKeyRCIZQFNBJUSVHP-ABCJCJRFSA-N
MW374.36 g/mol
LogP2.11
Rot. Bonds5

About (4R)-4-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

(4R)-4-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (PubChem CID 127054488) has the molecular formula C18H21F3O5 and a molecular weight of 374.36 g/mol. Its IUPAC name is (4R)-4-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.

Molecular Properties

Compound Name(4R)-4-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
PubChem CID127054488
Molecular FormulaC18H21F3O5
Molecular Weight374.36 g/mol
Exact Mass374.13
IUPAC Name(4R)-4-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESOC(/C=C/[C@H]1C(O)CC2OC(O)CC21)COc1cccc(C(F)(F)F)c1
InChIInChI=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
InChIKeyRCIZQFNBJUSVHP-ABCJCJRFSA-N
XLogP2.11
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The IUPAC name of (4R)-4-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (CID 127054488) is (4R)-4-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.
What is the SMILES notation for (4R)-4-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The canonical SMILES for (4R)-4-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is OC(/C=C/[C@H]1C(O)CC2OC(O)CC21)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of (4R)-4-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The InChIKey is RCIZQFNBJUSVHP-ABCJCJRFSA-N. The full InChI is 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.
What are the key properties of (4R)-4-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
(4R)-4-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol has a molecular weight of 374.36 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is sourced from PubChem (CID 127054488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).