benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate

C31H50F2O4Si — CID 157342287

IUPACbenzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1)O[Si](C)(C)C
InChIInChI=1S/C31H50F2O4Si/c1-6-7-21-31(32,33)29(37-38(3,4)5)20-19-26-24(2)22-28(34)27(26)17-13-8-9-14-18-30(35)36-23-25-15-11-10-12-16-25/h10-12,15-16,24,26-27,29H,6-9,13-14,17-23H2,1-5H3/t24-,26+,27-,29?/m1/s1
InChIKeyBGNPTZUKDGFXEI-GRBRUMEISA-N
MW552.82 g/mol
LogP8.74
Rot. Bonds18

About benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate

benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate (PubChem CID 157342287) has the molecular formula C31H50F2O4Si and a molecular weight of 552.82 g/mol. Its IUPAC name is benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namebenzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate
PubChem CID157342287
Molecular FormulaC31H50F2O4Si
Molecular Weight552.82 g/mol
Exact Mass552.34
IUPAC Namebenzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1)O[Si](C)(C)C
InChIInChI=1S/C31H50F2O4Si/c1-6-7-21-31(32,33)29(37-38(3,4)5)20-19-26-24(2)22-28(34)27(26)17-13-8-9-14-18-30(35)36-23-25-15-11-10-12-16-25/h10-12,15-16,24,26-27,29H,6-9,13-14,17-23H2,1-5H3/t24-,26+,27-,29?/m1/s1
InChIKeyBGNPTZUKDGFXEI-GRBRUMEISA-N
XLogP8.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.82
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
The IUPAC name of benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate (CID 157342287) is benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
The canonical SMILES for benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate is CCCCC(F)(F)C(CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1)O[Si](C)(C)C.
What is the InChIKey of benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
The InChIKey is BGNPTZUKDGFXEI-GRBRUMEISA-N. The full InChI is InChI=1S/C31H50F2O4Si/c1-6-7-21-31(32,33)29(37-38(3,4)5)20-19-26-24(2)22-28(34)27(26)17-13-8-9-14-18-30(35)36-23-25-15-11-10-12-16-25/h10-12,15-16,24,26-27,29H,6-9,13-14,17-23H2,1-5H3/t24-,26+,27-,29?/m1/s1.
What are the key properties of benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate has a molecular weight of 552.82 g/mol, XLogP of 8.74, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 157342287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).