[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate

C44H55F3O10 — CID 50907545

IUPAC[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate
SMILESC=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)[C@@]23C(=C[C@H](OC(=O)/C=C\C=C\CCCCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIInChI=1S/C44H55F3O10/c1-9-11-12-13-14-15-19-22-37(50)55-33-26-34-38(53-30(5)48)57-40(54-31(6)49)42(34)35(27-33)41(7,24-23-28(3)10-2)29(4)25-36(42)56-39(51)43(52-8,44(45,46)47)32-20-17-16-18-21-32/h10,14-23,26,29,33,35-36,38,40H,2,9,11-13,24-25,27H2,1,3-8H3/b15-14+,22-19-,28-23+/t29-,33+,35+,36+,38+,40-,41-,42-,43+/m1/s1
InChIKeyHQEGUTHZVJOYJA-NWRVTZMESA-N
MW800.91 g/mol
LogP8.92
Rot. Bonds16

About [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate

[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate (PubChem CID 50907545) has the molecular formula C44H55F3O10 and a molecular weight of 800.91 g/mol. Its IUPAC name is [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate.

Molecular Properties

Compound Name[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate
PubChem CID50907545
Molecular FormulaC44H55F3O10
Molecular Weight800.91 g/mol
Exact Mass800.37
IUPAC Name[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate
SMILESC=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)[C@@]23C(=C[C@H](OC(=O)/C=C\C=C\CCCCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIInChI=1S/C44H55F3O10/c1-9-11-12-13-14-15-19-22-37(50)55-33-26-34-38(53-30(5)48)57-40(54-31(6)49)42(34)35(27-33)41(7,24-23-28(3)10-2)29(4)25-36(42)56-39(51)43(52-8,44(45,46)47)32-20-17-16-18-21-32/h10,14-23,26,29,33,35-36,38,40H,2,9,11-13,24-25,27H2,1,3-8H3/b15-14+,22-19-,28-23+/t29-,33+,35+,36+,38+,40-,41-,42-,43+/m1/s1
InChIKeyHQEGUTHZVJOYJA-NWRVTZMESA-N
XLogP8.92
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.91
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate?
The IUPAC name of [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate (CID 50907545) is [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate.
What is the SMILES notation for [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate?
The canonical SMILES for [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate is C=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)[C@@]23C(=C[C@H](OC(=O)/C=C\C=C\CCCCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O.
What is the InChIKey of [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate?
The InChIKey is HQEGUTHZVJOYJA-NWRVTZMESA-N. The full InChI is InChI=1S/C44H55F3O10/c1-9-11-12-13-14-15-19-22-37(50)55-33-26-34-38(53-30(5)48)57-40(54-31(6)49)42(34)35(27-33)41(7,24-23-28(3)10-2)29(4)25-36(42)56-39(51)43(52-8,44(45,46)47)32-20-17-16-18-21-32/h10,14-23,26,29,33,35-36,38,40H,2,9,11-13,24-25,27H2,1,3-8H3/b15-14+,22-19-,28-23+/t29-,33+,35+,36+,38+,40-,41-,42-,43+/m1/s1.
What are the key properties of [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate?
[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate has a molecular weight of 800.91 g/mol, XLogP of 8.92, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate is sourced from PubChem (CID 50907545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).