[(2S,6R,7Z,9Z)-2-methyl-12-oxo-9-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclododeca-7,9-dien-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C32H32F6O8 — CID 11721625

IUPAC[(2S,6R,7Z,9Z)-2-methyl-12-oxo-9-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclododeca-7,9-dien-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)OC1=C\CC(=O)O[C@@H](C)CCC[C@@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)/C=C\1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C32H32F6O8/c1-21-11-10-16-24(45-27(40)29(42-2,31(33,34)35)22-12-6-4-7-13-22)17-18-25(19-20-26(39)44-21)46-28(41)30(43-3,32(36,37)38)23-14-8-5-9-15-23/h4-9,12-15,17-19,21,24H,10-11,16,20H2,1-3H3/b18-17-,25-19-/t21-,24+,29-,30-/m0/s1
InChIKeyTVFMBUMGEMFGIB-UZQZGRLJSA-N
MW658.59 g/mol
LogP6.60
Rot. Bonds8

About [(2S,6R,7Z,9Z)-2-methyl-12-oxo-9-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclododeca-7,9-dien-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S,6R,7Z,9Z)-2-methyl-12-oxo-9-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclododeca-7,9-dien-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 11721625) has the molecular formula C32H32F6O8 and a molecular weight of 658.59 g/mol. Its IUPAC name is [(2S,6R,7Z,9Z)-2-methyl-12-oxo-9-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclododeca-7,9-dien-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S,6R,7Z,9Z)-2-methyl-12-oxo-9-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclododeca-7,9-dien-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID11721625
Molecular FormulaC32H32F6O8
Molecular Weight658.59 g/mol
Exact Mass658.20
IUPAC Name[(2S,6R,7Z,9Z)-2-methyl-12-oxo-9-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclododeca-7,9-dien-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)OC1=C\CC(=O)O[C@@H](C)CCC[C@@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)/C=C\1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C32H32F6O8/c1-21-11-10-16-24(45-27(40)29(42-2,31(33,34)35)22-12-6-4-7-13-22)17-18-25(19-20-26(39)44-21)46-28(41)30(43-3,32(36,37)38)23-14-8-5-9-15-23/h4-9,12-15,17-19,21,24H,10-11,16,20H2,1-3H3/b18-17-,25-19-/t21-,24+,29-,30-/m0/s1
InChIKeyTVFMBUMGEMFGIB-UZQZGRLJSA-N
XLogP6.60
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.59
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,6R,7Z,9Z)-2-methyl-12-oxo-9-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclododeca-7,9-dien-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R,7Z,9Z)-2-methyl-12-oxo-9-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclododeca-7,9-dien-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S,6R,7Z,9Z)-2-methyl-12-oxo-9-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclododeca-7,9-dien-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 11721625) is [(2S,6R,7Z,9Z)-2-methyl-12-oxo-9-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclododeca-7,9-dien-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S,6R,7Z,9Z)-2-methyl-12-oxo-9-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclododeca-7,9-dien-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S,6R,7Z,9Z)-2-methyl-12-oxo-9-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclododeca-7,9-dien-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)OC1=C\CC(=O)O[C@@H](C)CCC[C@@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)/C=C\1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S,6R,7Z,9Z)-2-methyl-12-oxo-9-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclododeca-7,9-dien-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is TVFMBUMGEMFGIB-UZQZGRLJSA-N. The full InChI is InChI=1S/C32H32F6O8/c1-21-11-10-16-24(45-27(40)29(42-2,31(33,34)35)22-12-6-4-7-13-22)17-18-25(19-20-26(39)44-21)46-28(41)30(43-3,32(36,37)38)23-14-8-5-9-15-23/h4-9,12-15,17-19,21,24H,10-11,16,20H2,1-3H3/b18-17-,25-19-/t21-,24+,29-,30-/m0/s1.
What are the key properties of [(2S,6R,7Z,9Z)-2-methyl-12-oxo-9-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclododeca-7,9-dien-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S,6R,7Z,9Z)-2-methyl-12-oxo-9-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclododeca-7,9-dien-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 658.59 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R,7Z,9Z)-2-methyl-12-oxo-9-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclododeca-7,9-dien-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 11721625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).