benzyl 9-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]non-7-enoate

C29H40F2O5 — CID 57052355

IUPACbenzyl 9-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]non-7-enoate
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1C(CC=CCCCCCC(=O)OCc2ccccc2)C(=O)C[C@H]1O
InChIInChI=1S/C29H40F2O5/c1-2-3-19-29(30,31)27(34)18-17-24-23(25(32)20-26(24)33)15-11-6-4-5-7-12-16-28(35)36-21-22-13-9-8-10-14-22/h6,8-11,13-14,23-24,26,33H,2-5,7,12,15-21H2,1H3/t23?,24-,26-/m1/s1
InChIKeyCCFNBJFRDKKREP-VDNTZQRCSA-N
MW506.63 g/mol
LogP6.37
Rot. Bonds17

About benzyl 9-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]non-7-enoate

benzyl 9-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]non-7-enoate (PubChem CID 57052355) has the molecular formula C29H40F2O5 and a molecular weight of 506.63 g/mol. Its IUPAC name is benzyl 9-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]non-7-enoate.

Molecular Properties

Compound Namebenzyl 9-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]non-7-enoate
PubChem CID57052355
Molecular FormulaC29H40F2O5
Molecular Weight506.63 g/mol
Exact Mass506.28
IUPAC Namebenzyl 9-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]non-7-enoate
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1C(CC=CCCCCCC(=O)OCc2ccccc2)C(=O)C[C@H]1O
InChIInChI=1S/C29H40F2O5/c1-2-3-19-29(30,31)27(34)18-17-24-23(25(32)20-26(24)33)15-11-6-4-5-7-12-16-28(35)36-21-22-13-9-8-10-14-22/h6,8-11,13-14,23-24,26,33H,2-5,7,12,15-21H2,1H3/t23?,24-,26-/m1/s1
InChIKeyCCFNBJFRDKKREP-VDNTZQRCSA-N
XLogP6.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 9-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]non-7-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 9-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]non-7-enoate?
The IUPAC name of benzyl 9-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]non-7-enoate (CID 57052355) is benzyl 9-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]non-7-enoate.
What is the SMILES notation for benzyl 9-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]non-7-enoate?
The canonical SMILES for benzyl 9-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]non-7-enoate is CCCCC(F)(F)C(=O)CC[C@@H]1C(CC=CCCCCCC(=O)OCc2ccccc2)C(=O)C[C@H]1O.
What is the InChIKey of benzyl 9-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]non-7-enoate?
The InChIKey is CCFNBJFRDKKREP-VDNTZQRCSA-N. The full InChI is InChI=1S/C29H40F2O5/c1-2-3-19-29(30,31)27(34)18-17-24-23(25(32)20-26(24)33)15-11-6-4-5-7-12-16-28(35)36-21-22-13-9-8-10-14-22/h6,8-11,13-14,23-24,26,33H,2-5,7,12,15-21H2,1H3/t23?,24-,26-/m1/s1.
What are the key properties of benzyl 9-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]non-7-enoate?
benzyl 9-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]non-7-enoate has a molecular weight of 506.63 g/mol, XLogP of 6.37, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]non-7-enoate is sourced from PubChem (CID 57052355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).