[(2S,3S,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C20H23F3O6 — CID 139116729

IUPAC[(2S,3S,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@@H]1O[C@@H]2OC(=O)C[C@@H]2[C@H]1C(C)(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H23F3O6/c1-18(2,3)14-12-10-13(24)27-15(12)28-16(14)29-17(25)19(26-4,20(21,22)23)11-8-6-5-7-9-11/h5-9,12,14-16H,10H2,1-4H3/t12-,14-,15+,16+,19+/m1/s1
InChIKeyRWLNLCGHXMKPFB-DPNDMPAOSA-N
MW416.39 g/mol
LogP3.54
Rot. Bonds4

About [(2S,3S,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S,3S,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 139116729) has the molecular formula C20H23F3O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is [(2S,3S,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S,3S,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID139116729
Molecular FormulaC20H23F3O6
Molecular Weight416.39 g/mol
Exact Mass416.14
IUPAC Name[(2S,3S,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@@H]1O[C@@H]2OC(=O)C[C@@H]2[C@H]1C(C)(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H23F3O6/c1-18(2,3)14-12-10-13(24)27-15(12)28-16(14)29-17(25)19(26-4,20(21,22)23)11-8-6-5-7-9-11/h5-9,12,14-16H,10H2,1-4H3/t12-,14-,15+,16+,19+/m1/s1
InChIKeyRWLNLCGHXMKPFB-DPNDMPAOSA-N
XLogP3.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,3S,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

(2R,5R)-2-tert-butyl-5-(3,3-difluorocyclopentyl)-5-phenyl-1,3-dioxolan-4-one
CID 67565248
(2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one
CID 101465855
(2S,5S)-2-tert-butyl-5-phenyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one
CID 101465856
(4r)-6-Methylidene-8-diethoxyoctan-4-yl (2r)-2-methoxy-2-phenyl-3,3,3-trifluoropropionate
CID 129757709
methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate
CID 134971263
methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate
CID 134971264
[(1R)-1-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-3-phenylmethoxypropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 139145857
Tert-butyl 2-(2,4-difluorophenyl)-4-methylideneoxolane-2-carboxylate
CID 146169117
[(8R,11S)-4-methyl-13,15-dioxatetracyclo[9.4.0.01,4.05,9]pentadeca-2,5(9)-dien-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 155931778
[(8R,11S)-4-methyl-13,15-dioxatetracyclo[9.4.0.01,4.05,9]pentadeca-2,5(9)-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 155931779
(2S,5S)-2-tert-butyl-5-[(2R)-4-oxohexan-2-yl]-5-phenyl-1,3-dioxolan-4-one
CID 11461304
(2S,5S)-2-tert-butyl-5-[(1S)-3-oxo-1-phenylbutyl]-5-phenyl-1,3-dioxolan-4-one
CID 12024391

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S,3S,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 139116729) is [(2S,3S,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S,3S,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S,3S,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@@H]1O[C@@H]2OC(=O)C[C@@H]2[C@H]1C(C)(C)C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S,3S,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is RWLNLCGHXMKPFB-DPNDMPAOSA-N. The full InChI is InChI=1S/C20H23F3O6/c1-18(2,3)14-12-10-13(24)27-15(12)28-16(14)29-17(25)19(26-4,20(21,22)23)11-8-6-5-7-9-11/h5-9,12,14-16H,10H2,1-4H3/t12-,14-,15+,16+,19+/m1/s1.
What are the key properties of [(2S,3S,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S,3S,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 416.39 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 139116729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).