[(3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]pent-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C26H26F6O6 — CID 10816443

IUPAC[(3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]pent-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@@H](CCOC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)COC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H26F6O6/c1-4-18(17-38-22(34)24(36-3,26(30,31)32)20-13-9-6-10-14-20)15-16-37-21(33)23(35-2,25(27,28)29)19-11-7-5-8-12-19/h4-14,18H,1,15-17H2,2-3H3/t18-,23+,24+/m0/s1
InChIKeyAHHODSXWOVYDMB-NTUVXCKYSA-N
MW548.48 g/mol
LogP5.47
Rot. Bonds12

About [(3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]pent-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]pent-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10816443) has the molecular formula C26H26F6O6 and a molecular weight of 548.48 g/mol. Its IUPAC name is [(3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]pent-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]pent-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10816443
Molecular FormulaC26H26F6O6
Molecular Weight548.48 g/mol
Exact Mass548.16
IUPAC Name[(3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]pent-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@@H](CCOC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)COC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H26F6O6/c1-4-18(17-38-22(34)24(36-3,26(30,31)32)20-13-9-6-10-14-20)15-16-37-21(33)23(35-2,25(27,28)29)19-11-7-5-8-12-19/h4-14,18H,1,15-17H2,2-3H3/t18-,23+,24+/m0/s1
InChIKeyAHHODSXWOVYDMB-NTUVXCKYSA-N
XLogP5.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-5-acetyloxy-3-(4-methylphenyl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 51050771
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23789359
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
[(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11682853
[(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10447502
[(2R)-2-(2-methoxyphenyl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23256176
[(2R)-2-(methoxycarbonylamino)-4-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10455846
[(E,5S)-7-phenyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 46915248
[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162538357
methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
CID 87992378
(2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10666712

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]pent-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]pent-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10816443) is [(3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]pent-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]pent-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]pent-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C[C@@H](CCOC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)COC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]pent-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is AHHODSXWOVYDMB-NTUVXCKYSA-N. The full InChI is InChI=1S/C26H26F6O6/c1-4-18(17-38-22(34)24(36-3,26(30,31)32)20-13-9-6-10-14-20)15-16-37-21(33)23(35-2,25(27,28)29)19-11-7-5-8-12-19/h4-14,18H,1,15-17H2,2-3H3/t18-,23+,24+/m0/s1.
What are the key properties of [(3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]pent-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]pent-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 548.48 g/mol, XLogP of 5.47, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]pent-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10816443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).