[(1R,3S,5S,8R)-1,5-dimethyl-8-[(E,3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C33H36F6O7 — CID 11285257

IUPAC[(1R,3S,5S,8R)-1,5-dimethyl-8-[(E,3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1C[C@@]2(C)CO[C@@](C)(C1)[C@@H]2/C=C/[C@@H](C)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C33H36F6O7/c1-21(45-26(40)30(42-4,32(34,35)36)22-12-8-6-9-13-22)16-17-25-28(2)18-24(19-29(25,3)44-20-28)46-27(41)31(43-5,33(37,38)39)23-14-10-7-11-15-23/h6-17,21,24-25H,18-20H2,1-5H3/b17-16+/t21-,24+,25-,28+,29+,30-,31-/m1/s1
InChIKeyPZRKTOYNMFBBRY-KXHXHKDCSA-N
MW658.63 g/mol
LogP6.80
Rot. Bonds10

About [(1R,3S,5S,8R)-1,5-dimethyl-8-[(E,3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,3S,5S,8R)-1,5-dimethyl-8-[(E,3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 11285257) has the molecular formula C33H36F6O7 and a molecular weight of 658.63 g/mol. Its IUPAC name is [(1R,3S,5S,8R)-1,5-dimethyl-8-[(E,3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,3S,5S,8R)-1,5-dimethyl-8-[(E,3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID11285257
Molecular FormulaC33H36F6O7
Molecular Weight658.63 g/mol
Exact Mass658.24
IUPAC Name[(1R,3S,5S,8R)-1,5-dimethyl-8-[(E,3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1C[C@@]2(C)CO[C@@](C)(C1)[C@@H]2/C=C/[C@@H](C)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C33H36F6O7/c1-21(45-26(40)30(42-4,32(34,35)36)22-12-8-6-9-13-22)16-17-25-28(2)18-24(19-29(25,3)44-20-28)46-27(41)31(43-5,33(37,38)39)23-14-10-7-11-15-23/h6-17,21,24-25H,18-20H2,1-5H3/b17-16+/t21-,24+,25-,28+,29+,30-,31-/m1/s1
InChIKeyPZRKTOYNMFBBRY-KXHXHKDCSA-N
XLogP6.80
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.63
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,3S,5S,8R)-1,5-dimethyl-8-[(E,3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 90296769
[(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 101226327
[(E,2Z)-5-oxo-2-[(2S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropylidene]hex-3-enyl] 2,2-dimethylpropanoate
CID 24763083
[(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102304353
[(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
[(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 100956115
[3-(4-phenylphenoxy)cyclopentyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 69426783
methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
CID 87992378
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10507613

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,8R)-1,5-dimethyl-8-[(E,3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,3S,5S,8R)-1,5-dimethyl-8-[(E,3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 11285257) is [(1R,3S,5S,8R)-1,5-dimethyl-8-[(E,3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,3S,5S,8R)-1,5-dimethyl-8-[(E,3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,3S,5S,8R)-1,5-dimethyl-8-[(E,3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@H]1C[C@@]2(C)CO[C@@](C)(C1)[C@@H]2/C=C/[C@@H](C)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R,3S,5S,8R)-1,5-dimethyl-8-[(E,3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is PZRKTOYNMFBBRY-KXHXHKDCSA-N. The full InChI is InChI=1S/C33H36F6O7/c1-21(45-26(40)30(42-4,32(34,35)36)22-12-8-6-9-13-22)16-17-25-28(2)18-24(19-29(25,3)44-20-28)46-27(41)31(43-5,33(37,38)39)23-14-10-7-11-15-23/h6-17,21,24-25H,18-20H2,1-5H3/b17-16+/t21-,24+,25-,28+,29+,30-,31-/m1/s1.
What are the key properties of [(1R,3S,5S,8R)-1,5-dimethyl-8-[(E,3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,3S,5S,8R)-1,5-dimethyl-8-[(E,3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 658.63 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,8R)-1,5-dimethyl-8-[(E,3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 11285257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).