(3aR,4R,5R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

C24H35F3O5Si — CID 21079527

IUPAC(3aR,4R,5R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H35F3O5Si/c1-23(2,3)33(4,5)32-17(14-30-16-8-6-7-15(11-16)24(25,26)27)9-10-18-19-12-22(29)31-21(19)13-20(18)28/h6-11,17-22,28-29H,12-14H2,1-5H3/b10-9+/t17-,18-,19-,20-,21+,22?/m1/s1
InChIKeyIFKJCNOUGKVUKW-JLQFXJOMSA-N
MW488.62 g/mol
LogP5.14
Rot. Bonds7

About (3aR,4R,5R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

(3aR,4R,5R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (PubChem CID 21079527) has the molecular formula C24H35F3O5Si and a molecular weight of 488.62 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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(3aR,4R,5R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
PubChem CID21079527
Molecular FormulaC24H35F3O5Si
Molecular Weight488.62 g/mol
Exact Mass488.22
IUPAC Name(3aR,4R,5R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H35F3O5Si/c1-23(2,3)33(4,5)32-17(14-30-16-8-6-7-15(11-16)24(25,26)27)9-10-18-19-12-22(29)31-21(19)13-20(18)28/h6-11,17-22,28-29H,12-14H2,1-5H3/b10-9+/t17-,18-,19-,20-,21+,22?/m1/s1
InChIKeyIFKJCNOUGKVUKW-JLQFXJOMSA-N
XLogP5.14
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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 (3aR,4R,5R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (CID 21079527) is (3aR,4R,5R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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 (3aR,4R,5R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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 (3aR,4R,5R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is CC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The InChIKey is IFKJCNOUGKVUKW-JLQFXJOMSA-N. The full InChI is InChI=1S/C24H35F3O5Si/c1-23(2,3)33(4,5)32-17(14-30-16-8-6-7-15(11-16)24(25,26)27)9-10-18-19-12-22(29)31-21(19)13-20(18)28/h6-11,17-22,28-29H,12-14H2,1-5H3/b10-9+/t17-,18-,19-,20-,21+,22?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
(3aR,4R,5R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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 488.62 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-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 21079527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).