benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate

C29H42F2O5 — CID 58696565

IUPACbenzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C29H42F2O5/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/h8-10,13-14,23-24,26,33H,2-7,11-12,15-21H2,1H3/t23-,24-,26-/m1/s1
InChIKeyRZBWFKNOBHCSAL-DGWZTRNLSA-N
MW508.65 g/mol
LogP6.59
Rot. Bonds18

About benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate

benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate (PubChem CID 58696565) has the molecular formula C29H42F2O5 and a molecular weight of 508.65 g/mol. Its IUPAC name is benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate.

Molecular Properties

Compound Namebenzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate
PubChem CID58696565
Molecular FormulaC29H42F2O5
Molecular Weight508.65 g/mol
Exact Mass508.30
IUPAC Namebenzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C29H42F2O5/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/h8-10,13-14,23-24,26,33H,2-7,11-12,15-21H2,1H3/t23-,24-,26-/m1/s1
InChIKeyRZBWFKNOBHCSAL-DGWZTRNLSA-N
XLogP6.59
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate?
The IUPAC name of benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate (CID 58696565) is benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate.
What is the SMILES notation for benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate?
The canonical SMILES for benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate is CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate?
The InChIKey is RZBWFKNOBHCSAL-DGWZTRNLSA-N. The full InChI is InChI=1S/C29H42F2O5/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/h8-10,13-14,23-24,26,33H,2-7,11-12,15-21H2,1H3/t23-,24-,26-/m1/s1.
What are the key properties of benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate?
benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate has a molecular weight of 508.65 g/mol, XLogP of 6.59, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate is sourced from PubChem (CID 58696565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).