methyl (Z)-7-[(2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C28H42F2O7 — CID 70955521

IUPACmethyl (Z)-7-[(2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCCCCC(F)(F)C(=O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C28H42F2O7/c1-4-5-17-28(29,30)25(32)16-15-22-21(12-8-6-7-9-13-26(33)34-3)23(36-20(2)31)19-24(22)37-27-14-10-11-18-35-27/h6,8,15-16,21-24,27H,4-5,7,9-14,17-19H2,1-3H3/b8-6-,16-15+/t21?,22-,23+,24-,27?/m1/s1
InChIKeyLLUAKEOWNJXDCX-ZPLSHTSHSA-N
MW528.63 g/mol
LogP5.71
Rot. Bonds15

About methyl (Z)-7-[(2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

methyl (Z)-7-[(2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 70955521) has the molecular formula C28H42F2O7 and a molecular weight of 528.63 g/mol. Its IUPAC name is methyl (Z)-7-[(2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID70955521
Molecular FormulaC28H42F2O7
Molecular Weight528.63 g/mol
Exact Mass528.29
IUPAC Namemethyl (Z)-7-[(2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCCCCC(F)(F)C(=O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C28H42F2O7/c1-4-5-17-28(29,30)25(32)16-15-22-21(12-8-6-7-9-13-26(33)34-3)23(36-20(2)31)19-24(22)37-27-14-10-11-18-35-27/h6,8,15-16,21-24,27H,4-5,7,9-14,17-19H2,1-3H3/b8-6-,16-15+/t21?,22-,23+,24-,27?/m1/s1
InChIKeyLLUAKEOWNJXDCX-ZPLSHTSHSA-N
XLogP5.71
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 70955521) is methyl (Z)-7-[(2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is CCCCC(F)(F)C(=O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl (Z)-7-[(2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is LLUAKEOWNJXDCX-ZPLSHTSHSA-N. The full InChI is InChI=1S/C28H42F2O7/c1-4-5-17-28(29,30)25(32)16-15-22-21(12-8-6-7-9-13-26(33)34-3)23(36-20(2)31)19-24(22)37-27-14-10-11-18-35-27/h6,8,15-16,21-24,27H,4-5,7,9-14,17-19H2,1-3H3/b8-6-,16-15+/t21?,22-,23+,24-,27?/m1/s1.
What are the key properties of methyl (Z)-7-[(2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 528.63 g/mol, XLogP of 5.71, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70955521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).