methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate

C37H49F3O11 — CID 118713843

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCC(CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)OC(C)=O
InChIInChI=1S/C37H49F3O11/c1-7-28(48-24(2)41)19-20-29(51-35(45)36(47-6,37(38,39)40)27-15-11-10-12-16-27)21-22-31-30(17-13-8-9-14-18-34(44)46-5)32(49-25(3)42)23-33(31)50-26(4)43/h8,10-13,15-16,21-22,28-33H,7,9,14,17-20,23H2,1-6H3/b13-8-,22-21+/t28?,29-,30+,31+,32-,33+,36-/m0/s1
InChIKeyHTENUTNBKDPWHM-ZIEPBBMUSA-N
MW726.78 g/mol
LogP6.47
Rot. Bonds19

About methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 118713843) has the molecular formula C37H49F3O11 and a molecular weight of 726.78 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID118713843
Molecular FormulaC37H49F3O11
Molecular Weight726.78 g/mol
Exact Mass726.32
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCC(CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)OC(C)=O
InChIInChI=1S/C37H49F3O11/c1-7-28(48-24(2)41)19-20-29(51-35(45)36(47-6,37(38,39)40)27-15-11-10-12-16-27)21-22-31-30(17-13-8-9-14-18-34(44)46-5)32(49-25(3)42)23-33(31)50-26(4)43/h8,10-13,15-16,21-22,28-33H,7,9,14,17-20,23H2,1-6H3/b13-8-,22-21+/t28?,29-,30+,31+,32-,33+,36-/m0/s1
InChIKeyHTENUTNBKDPWHM-ZIEPBBMUSA-N
XLogP6.47
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.78
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate (CID 118713843) is methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate is CCC(CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)OC(C)=O.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is HTENUTNBKDPWHM-ZIEPBBMUSA-N. The full InChI is InChI=1S/C37H49F3O11/c1-7-28(48-24(2)41)19-20-29(51-35(45)36(47-6,37(38,39)40)27-15-11-10-12-16-27)21-22-31-30(17-13-8-9-14-18-34(44)46-5)32(49-25(3)42)23-33(31)50-26(4)43/h8,10-13,15-16,21-22,28-33H,7,9,14,17-20,23H2,1-6H3/b13-8-,22-21+/t28?,29-,30+,31+,32-,33+,36-/m0/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 726.78 g/mol, XLogP of 6.47, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 118713843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).