methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-2-(oxan-2-yloxy)-3-oxohept-5-enoate

C31H39F3O8 — CID 54427074

IUPACmethyl 7-[(1R,2S,5R)-2-acetyloxy-5-[4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-2-(oxan-2-yloxy)-3-oxohept-5-enoate
SMILESCOC(=O)C(OC1CCCCO1)C(=O)CC=CC[C@H]1[C@@H](OC(C)=O)CC[C@@H]1C=CCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H39F3O8/c1-21(35)41-27-17-16-22(10-5-7-18-39-24-12-9-11-23(20-24)31(32,33)34)25(27)13-3-4-14-26(36)29(30(37)38-2)42-28-15-6-8-19-40-28/h3-5,9-12,20,22,25,27-29H,6-8,13-19H2,1-2H3/t22-,25+,27-,28?,29?/m0/s1
InChIKeyWEVQUVODIYSETR-NYDLHFPQSA-N
MW596.64 g/mol
LogP5.98
Rot. Bonds14

About methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-2-(oxan-2-yloxy)-3-oxohept-5-enoate

methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-2-(oxan-2-yloxy)-3-oxohept-5-enoate (PubChem CID 54427074) has the molecular formula C31H39F3O8 and a molecular weight of 596.64 g/mol. Its IUPAC name is methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-2-(oxan-2-yloxy)-3-oxohept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,5R)-2-acetyloxy-5-[4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-2-(oxan-2-yloxy)-3-oxohept-5-enoate
PubChem CID54427074
Molecular FormulaC31H39F3O8
Molecular Weight596.64 g/mol
Exact Mass596.26
IUPAC Namemethyl 7-[(1R,2S,5R)-2-acetyloxy-5-[4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-2-(oxan-2-yloxy)-3-oxohept-5-enoate
SMILESCOC(=O)C(OC1CCCCO1)C(=O)CC=CC[C@H]1[C@@H](OC(C)=O)CC[C@@H]1C=CCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H39F3O8/c1-21(35)41-27-17-16-22(10-5-7-18-39-24-12-9-11-23(20-24)31(32,33)34)25(27)13-3-4-14-26(36)29(30(37)38-2)42-28-15-6-8-19-40-28/h3-5,9-12,20,22,25,27-29H,6-8,13-19H2,1-2H3/t22-,25+,27-,28?,29?/m0/s1
InChIKeyWEVQUVODIYSETR-NYDLHFPQSA-N
XLogP5.98
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-2-(oxan-2-yloxy)-3-oxohept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-2-(oxan-2-yloxy)-3-oxohept-5-enoate?
The IUPAC name of methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-2-(oxan-2-yloxy)-3-oxohept-5-enoate (CID 54427074) is methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-2-(oxan-2-yloxy)-3-oxohept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-2-(oxan-2-yloxy)-3-oxohept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-2-(oxan-2-yloxy)-3-oxohept-5-enoate is COC(=O)C(OC1CCCCO1)C(=O)CC=CC[C@H]1[C@@H](OC(C)=O)CC[C@@H]1C=CCCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-2-(oxan-2-yloxy)-3-oxohept-5-enoate?
The InChIKey is WEVQUVODIYSETR-NYDLHFPQSA-N. The full InChI is InChI=1S/C31H39F3O8/c1-21(35)41-27-17-16-22(10-5-7-18-39-24-12-9-11-23(20-24)31(32,33)34)25(27)13-3-4-14-26(36)29(30(37)38-2)42-28-15-6-8-19-40-28/h3-5,9-12,20,22,25,27-29H,6-8,13-19H2,1-2H3/t22-,25+,27-,28?,29?/m0/s1.
What are the key properties of methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-2-(oxan-2-yloxy)-3-oxohept-5-enoate?
methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-2-(oxan-2-yloxy)-3-oxohept-5-enoate has a molecular weight of 596.64 g/mol, XLogP of 5.98, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-2-(oxan-2-yloxy)-3-oxohept-5-enoate is sourced from PubChem (CID 54427074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).