[(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C34H35F6NO8 — CID 46868064

IUPAC[(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H](C)CC/C=C/[C@@H]1OC(=O)N2C[C@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)C=C(C)[C@@H]12)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C34H35F6NO8/c1-21-19-25(48-29(43)32(46-4,34(38,39)40)24-16-9-6-10-17-24)20-41-27(21)26(49-30(41)44)18-12-11-13-22(2)47-28(42)31(45-3,33(35,36)37)23-14-7-5-8-15-23/h5-10,12,14-19,22,25-27H,11,13,20H2,1-4H3/b18-12+/t22-,25-,26+,27+,31-,32-/m1/s1
InChIKeyRVWSBYYJAACIDG-JFTOISADSA-N
MW699.64 g/mol
LogP6.52
Rot. Bonds12

About [(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 46868064) has the molecular formula C34H35F6NO8 and a molecular weight of 699.64 g/mol. Its IUPAC name is [(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID46868064
Molecular FormulaC34H35F6NO8
Molecular Weight699.64 g/mol
Exact Mass699.23
IUPAC Name[(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H](C)CC/C=C/[C@@H]1OC(=O)N2C[C@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)C=C(C)[C@@H]12)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C34H35F6NO8/c1-21-19-25(48-29(43)32(46-4,34(38,39)40)24-16-9-6-10-17-24)20-41-27(21)26(49-30(41)44)18-12-11-13-22(2)47-28(42)31(45-3,33(35,36)37)23-14-7-5-8-15-23/h5-10,12,14-19,22,25-27H,11,13,20H2,1-4H3/b18-12+/t22-,25-,26+,27+,31-,32-/m1/s1
InChIKeyRVWSBYYJAACIDG-JFTOISADSA-N
XLogP6.52
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.64
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 90296769
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 100956115
methyl (2Z,4E,7S,8E,10Z,13S)-7,13-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-14-[(2R,3R,4S)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4-[(E,6R)-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-1-enyl]oxetan-2-yl]tetradeca-2,4,8,10-tetraenoate
CID 56925679
[(2R)-4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23244597
methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 14496577
[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10257996
[(E,2S)-7-[5-(3-methoxy-3-oxopropyl)furan-2-yl]hept-6-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 101461211
[(2R,3S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-6-oxo-2,3-dihydropyran-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 24763162
[(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11682853
[(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10715166
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 46868064) is [(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@H](C)CC/C=C/[C@@H]1OC(=O)N2C[C@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)C=C(C)[C@@H]12)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is RVWSBYYJAACIDG-JFTOISADSA-N. The full InChI is InChI=1S/C34H35F6NO8/c1-21-19-25(48-29(43)32(46-4,34(38,39)40)24-16-9-6-10-17-24)20-41-27(21)26(49-30(41)44)18-12-11-13-22(2)47-28(42)31(45-3,33(35,36)37)23-14-7-5-8-15-23/h5-10,12,14-19,22,25-27H,11,13,20H2,1-4H3/b18-12+/t22-,25-,26+,27+,31-,32-/m1/s1.
What are the key properties of [(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 699.64 g/mol, XLogP of 6.52, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 46868064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).