[(E,2S,6R)-7-hydroxy-3,7-dimethyl-2,6-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]oct-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C40H41F9O10 — CID 100992349

IUPAC[(E,2S,6R)-7-hydroxy-3,7-dimethyl-2,6-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]oct-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)OC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)/C(C)=C/C[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)C(C)(C)O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H41F9O10/c1-25(22-23-30(34(2,3)53)59-33(52)37(56-6,40(47,48)49)28-20-14-9-15-21-28)29(58-32(51)36(55-5,39(44,45)46)27-18-12-8-13-19-27)24-57-31(50)35(54-4,38(41,42)43)26-16-10-7-11-17-26/h7-22,29-30,53H,23-24H2,1-6H3/b25-22+/t29-,30-,35-,36-,37-/m1/s1
InChIKeyFSXFYGPLXFCBGB-LVOILWMTSA-N
MW852.74 g/mol
LogP7.77
Rot. Bonds17

About [(E,2S,6R)-7-hydroxy-3,7-dimethyl-2,6-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]oct-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(E,2S,6R)-7-hydroxy-3,7-dimethyl-2,6-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]oct-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 100992349) has the molecular formula C40H41F9O10 and a molecular weight of 852.74 g/mol. Its IUPAC name is [(E,2S,6R)-7-hydroxy-3,7-dimethyl-2,6-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]oct-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(E,2S,6R)-7-hydroxy-3,7-dimethyl-2,6-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]oct-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID100992349
Molecular FormulaC40H41F9O10
Molecular Weight852.74 g/mol
Exact Mass852.26
IUPAC Name[(E,2S,6R)-7-hydroxy-3,7-dimethyl-2,6-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]oct-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)OC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)/C(C)=C/C[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)C(C)(C)O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H41F9O10/c1-25(22-23-30(34(2,3)53)59-33(52)37(56-6,40(47,48)49)28-20-14-9-15-21-28)29(58-32(51)36(55-5,39(44,45)46)27-18-12-8-13-19-27)24-57-31(50)35(54-4,38(41,42)43)26-16-10-7-11-17-26/h7-22,29-30,53H,23-24H2,1-6H3/b25-22+/t29-,30-,35-,36-,37-/m1/s1
InChIKeyFSXFYGPLXFCBGB-LVOILWMTSA-N
XLogP7.77
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.74
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(E,2S,6R)-7-hydroxy-3,7-dimethyl-2,6-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]oct-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

[(2E,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102576291
[(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
(2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10666712
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
diethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate
CID 10791171
[(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
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
[(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
[(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10818223
[(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15049032
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201

Frequently Asked Questions

What is the IUPAC name of [(E,2S,6R)-7-hydroxy-3,7-dimethyl-2,6-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]oct-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(E,2S,6R)-7-hydroxy-3,7-dimethyl-2,6-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]oct-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 100992349) is [(E,2S,6R)-7-hydroxy-3,7-dimethyl-2,6-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]oct-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(E,2S,6R)-7-hydroxy-3,7-dimethyl-2,6-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]oct-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(E,2S,6R)-7-hydroxy-3,7-dimethyl-2,6-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]oct-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)OC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)/C(C)=C/C[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)C(C)(C)O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(E,2S,6R)-7-hydroxy-3,7-dimethyl-2,6-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]oct-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is FSXFYGPLXFCBGB-LVOILWMTSA-N. The full InChI is InChI=1S/C40H41F9O10/c1-25(22-23-30(34(2,3)53)59-33(52)37(56-6,40(47,48)49)28-20-14-9-15-21-28)29(58-32(51)36(55-5,39(44,45)46)27-18-12-8-13-19-27)24-57-31(50)35(54-4,38(41,42)43)26-16-10-7-11-17-26/h7-22,29-30,53H,23-24H2,1-6H3/b25-22+/t29-,30-,35-,36-,37-/m1/s1.
What are the key properties of [(E,2S,6R)-7-hydroxy-3,7-dimethyl-2,6-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]oct-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(E,2S,6R)-7-hydroxy-3,7-dimethyl-2,6-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]oct-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 852.74 g/mol, XLogP of 7.77, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,6R)-7-hydroxy-3,7-dimethyl-2,6-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]oct-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 100992349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).