propan-2-yl (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-5-oxocyclopentyl]hept-5-enoate

C36H51F3O8 — CID 58604099

IUPACpropan-2-yl (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-5-oxocyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1CC[C@H](COc1cccc(C(F)(F)F)c1)OC1CCCCO1
InChIInChI=1S/C36H51F3O8/c1-25(2)45-33(41)15-6-4-3-5-14-29-30(32(23-31(29)40)47-35-17-8-10-21-43-35)19-18-28(46-34-16-7-9-20-42-34)24-44-27-13-11-12-26(22-27)36(37,38)39/h3,5,11-13,22,25,28-30,32,34-35H,4,6-10,14-21,23-24H2,1-2H3/b5-3-/t28-,29-,30-,32-,34?,35?/m1/s1
InChIKeyMDQSNOPMDBZIIY-NAHZEQRBSA-N
MW668.79 g/mol
LogP7.96
Rot. Bonds17

About propan-2-yl (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-5-oxocyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-5-oxocyclopentyl]hept-5-enoate (PubChem CID 58604099) has the molecular formula C36H51F3O8 and a molecular weight of 668.79 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-5-oxocyclopentyl]hept-5-enoate
PubChem CID58604099
Molecular FormulaC36H51F3O8
Molecular Weight668.79 g/mol
Exact Mass668.35
IUPAC Namepropan-2-yl (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-5-oxocyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1CC[C@H](COc1cccc(C(F)(F)F)c1)OC1CCCCO1
InChIInChI=1S/C36H51F3O8/c1-25(2)45-33(41)15-6-4-3-5-14-29-30(32(23-31(29)40)47-35-17-8-10-21-43-35)19-18-28(46-34-16-7-9-20-42-34)24-44-27-13-11-12-26(22-27)36(37,38)39/h3,5,11-13,22,25,28-30,32,34-35H,4,6-10,14-21,23-24H2,1-2H3/b5-3-/t28-,29-,30-,32-,34?,35?/m1/s1
InChIKeyMDQSNOPMDBZIIY-NAHZEQRBSA-N
XLogP7.96
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-5-oxocyclopentyl]hept-5-enoate (CID 58604099) is propan-2-yl (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-5-oxocyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1CC[C@H](COc1cccc(C(F)(F)F)c1)OC1CCCCO1.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is MDQSNOPMDBZIIY-NAHZEQRBSA-N. The full InChI is InChI=1S/C36H51F3O8/c1-25(2)45-33(41)15-6-4-3-5-14-29-30(32(23-31(29)40)47-35-17-8-10-21-43-35)19-18-28(46-34-16-7-9-20-42-34)24-44-27-13-11-12-26(22-27)36(37,38)39/h3,5,11-13,22,25,28-30,32,34-35H,4,6-10,14-21,23-24H2,1-2H3/b5-3-/t28-,29-,30-,32-,34?,35?/m1/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-5-oxocyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 668.79 g/mol, XLogP of 7.96, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 58604099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).