benzyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate

C32H44F2O6 — CID 86690461

IUPACbenzyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1C/C=C\CCCC(=O)OCc1ccccc1
InChIInChI=1S/C32H44F2O6/c1-2-3-20-32(33,34)29(36)19-18-26-25(27(35)22-28(26)40-31-17-11-12-21-38-31)15-9-4-5-10-16-30(37)39-23-24-13-7-6-8-14-24/h4,6-9,13-14,25-26,28,31H,2-3,5,10-12,15-23H2,1H3/b9-4-/t25-,26-,28-,31?/m1/s1
InChIKeyRRVVFONZOGJUAR-UTUQJPOHSA-N
MW562.69 g/mol
LogP7.14
Rot. Bonds17

About benzyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate

benzyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate (PubChem CID 86690461) has the molecular formula C32H44F2O6 and a molecular weight of 562.69 g/mol. Its IUPAC name is benzyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namebenzyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
PubChem CID86690461
Molecular FormulaC32H44F2O6
Molecular Weight562.69 g/mol
Exact Mass562.31
IUPAC Namebenzyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1C/C=C\CCCC(=O)OCc1ccccc1
InChIInChI=1S/C32H44F2O6/c1-2-3-20-32(33,34)29(36)19-18-26-25(27(35)22-28(26)40-31-17-11-12-21-38-31)15-9-4-5-10-16-30(37)39-23-24-13-7-6-8-14-24/h4,6-9,13-14,25-26,28,31H,2-3,5,10-12,15-23H2,1H3/b9-4-/t25-,26-,28-,31?/m1/s1
InChIKeyRRVVFONZOGJUAR-UTUQJPOHSA-N
XLogP7.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of benzyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate (CID 86690461) is benzyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for benzyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for benzyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate is CCCCC(F)(F)C(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1C/C=C\CCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is RRVVFONZOGJUAR-UTUQJPOHSA-N. The full InChI is InChI=1S/C32H44F2O6/c1-2-3-20-32(33,34)29(36)19-18-26-25(27(35)22-28(26)40-31-17-11-12-21-38-31)15-9-4-5-10-16-30(37)39-23-24-13-7-6-8-14-24/h4,6-9,13-14,25-26,28,31H,2-3,5,10-12,15-23H2,1H3/b9-4-/t25-,26-,28-,31?/m1/s1.
What are the key properties of benzyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?
benzyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 562.69 g/mol, XLogP of 7.14, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 86690461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).