[(3S,3aR,6R,6aR)-3-[(4-chlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate

C25H28ClF3O6Si — CID 11606350

IUPAC[(3S,3aR,6R,6aR)-3-[(4-chlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate
SMILESC[Si](C)(C)O[C@](C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OCc1ccc(Cl)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H28ClF3O6Si/c1-36(2,3)35-24(25(27,28)29,17-7-5-4-6-8-17)23(30)34-20-15-33-21-19(14-32-22(20)21)31-13-16-9-11-18(26)12-10-16/h4-12,19-22H,13-15H2,1-3H3/t19-,20+,21+,22+,24-/m0/s1
InChIKeyGPUWLUZUQALTTN-PIIZRUITSA-N
MW545.03 g/mol
LogP5.24
Rot. Bonds8

About [(3S,3aR,6R,6aR)-3-[(4-chlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate

[(3S,3aR,6R,6aR)-3-[(4-chlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate (PubChem CID 11606350) has the molecular formula C25H28ClF3O6Si and a molecular weight of 545.03 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-3-[(4-chlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-3-[(4-chlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate
PubChem CID11606350
Molecular FormulaC25H28ClF3O6Si
Molecular Weight545.03 g/mol
Exact Mass544.13
IUPAC Name[(3S,3aR,6R,6aR)-3-[(4-chlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate
SMILESC[Si](C)(C)O[C@](C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OCc1ccc(Cl)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H28ClF3O6Si/c1-36(2,3)35-24(25(27,28)29,17-7-5-4-6-8-17)23(30)34-20-15-33-21-19(14-32-22(20)21)31-13-16-9-11-18(26)12-10-16/h4-12,19-22H,13-15H2,1-3H3/t19-,20+,21+,22+,24-/m0/s1
InChIKeyGPUWLUZUQALTTN-PIIZRUITSA-N
XLogP5.24
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.03
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,3aR,6R,6aR)-3-[(4-chlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-3-[(4-chlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate?
The IUPAC name of [(3S,3aR,6R,6aR)-3-[(4-chlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate (CID 11606350) is [(3S,3aR,6R,6aR)-3-[(4-chlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate.
What is the SMILES notation for [(3S,3aR,6R,6aR)-3-[(4-chlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate?
The canonical SMILES for [(3S,3aR,6R,6aR)-3-[(4-chlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate is C[Si](C)(C)O[C@](C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OCc1ccc(Cl)cc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(3S,3aR,6R,6aR)-3-[(4-chlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate?
The InChIKey is GPUWLUZUQALTTN-PIIZRUITSA-N. The full InChI is InChI=1S/C25H28ClF3O6Si/c1-36(2,3)35-24(25(27,28)29,17-7-5-4-6-8-17)23(30)34-20-15-33-21-19(14-32-22(20)21)31-13-16-9-11-18(26)12-10-16/h4-12,19-22H,13-15H2,1-3H3/t19-,20+,21+,22+,24-/m0/s1.
What are the key properties of [(3S,3aR,6R,6aR)-3-[(4-chlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate?
[(3S,3aR,6R,6aR)-3-[(4-chlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate has a molecular weight of 545.03 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aR)-3-[(4-chlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate is sourced from PubChem (CID 11606350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).