[(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C50H68F6O10 — CID 24801071

IUPAC[(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H](CC/C(C)=C/CC/C=C(\C)CC[C@@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@]1(C)CC[C@H](C(C)(C)O)O1)[C@]1(C)CC[C@H](C(C)(C)O)O1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C50H68F6O10/c1-33(25-27-39(45(7)31-29-37(65-45)43(3,4)59)63-41(57)47(61-9,49(51,52)53)35-21-13-11-14-22-35)19-17-18-20-34(2)26-28-40(46(8)32-30-38(66-46)44(5,6)60)64-42(58)48(62-10,50(54,55)56)36-23-15-12-16-24-36/h11-16,19-24,37-40,59-60H,17-18,25-32H2,1-10H3/b33-19+,34-20+/t37-,38-,39-,40-,45+,46+,47+,48+/m1/s1
InChIKeyFQBZPYPNMOPBOA-UHWVQJIBSA-N
MW943.07 g/mol
LogP10.67
Rot. Bonds21

About [(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 24801071) has the molecular formula C50H68F6O10 and a molecular weight of 943.07 g/mol. Its IUPAC name is [(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID24801071
Molecular FormulaC50H68F6O10
Molecular Weight943.07 g/mol
Exact Mass942.47
IUPAC Name[(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H](CC/C(C)=C/CC/C=C(\C)CC[C@@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@]1(C)CC[C@H](C(C)(C)O)O1)[C@]1(C)CC[C@H](C(C)(C)O)O1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C50H68F6O10/c1-33(25-27-39(45(7)31-29-37(65-45)43(3,4)59)63-41(57)47(61-9,49(51,52)53)35-21-13-11-14-22-35)19-17-18-20-34(2)26-28-40(46(8)32-30-38(66-46)44(5,6)60)64-42(58)48(62-10,50(54,55)56)36-23-15-12-16-24-36/h11-16,19-24,37-40,59-60H,17-18,25-32H2,1-10H3/b33-19+,34-20+/t37-,38-,39-,40-,45+,46+,47+,48+/m1/s1
InChIKeyFQBZPYPNMOPBOA-UHWVQJIBSA-N
XLogP10.67
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.07
LogP ≤ 510.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 24801071) is [(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@H](CC/C(C)=C/CC/C=C(\C)CC[C@@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@]1(C)CC[C@H](C(C)(C)O)O1)[C@]1(C)CC[C@H](C(C)(C)O)O1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is FQBZPYPNMOPBOA-UHWVQJIBSA-N. The full InChI is InChI=1S/C50H68F6O10/c1-33(25-27-39(45(7)31-29-37(65-45)43(3,4)59)63-41(57)47(61-9,49(51,52)53)35-21-13-11-14-22-35)19-17-18-20-34(2)26-28-40(46(8)32-30-38(66-46)44(5,6)60)64-42(58)48(62-10,50(54,55)56)36-23-15-12-16-24-36/h11-16,19-24,37-40,59-60H,17-18,25-32H2,1-10H3/b33-19+,34-20+/t37-,38-,39-,40-,45+,46+,47+,48+/m1/s1.
What are the key properties of [(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 943.07 g/mol, XLogP of 10.67, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 24801071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).