benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate

C37H54F2O5Si — CID 151873416

IUPACbenzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(CC[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1)O[Si](C)(C)C
InChIInChI=1S/C37H54F2O5Si/c1-5-6-25-37(38,39)35(44-45(2,3)4)24-23-32-31(33(40)26-34(32)42-27-29-17-11-9-12-18-29)21-15-7-8-16-22-36(41)43-28-30-19-13-10-14-20-30/h9-14,17-20,31-32,34-35H,5-8,15-16,21-28H2,1-4H3/t31-,32-,34-,35?/m1/s1
InChIKeySNEGXGOJJOJJIV-QGZXREKRSA-N
MW644.92 g/mol
LogP9.69
Rot. Bonds21

About benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate

benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate (PubChem CID 151873416) has the molecular formula C37H54F2O5Si and a molecular weight of 644.92 g/mol. Its IUPAC name is benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate.

Molecular Properties

Compound Namebenzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate
PubChem CID151873416
Molecular FormulaC37H54F2O5Si
Molecular Weight644.92 g/mol
Exact Mass644.37
IUPAC Namebenzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(CC[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1)O[Si](C)(C)C
InChIInChI=1S/C37H54F2O5Si/c1-5-6-25-37(38,39)35(44-45(2,3)4)24-23-32-31(33(40)26-34(32)42-27-29-17-11-9-12-18-29)21-15-7-8-16-22-36(41)43-28-30-19-13-10-14-20-30/h9-14,17-20,31-32,34-35H,5-8,15-16,21-28H2,1-4H3/t31-,32-,34-,35?/m1/s1
InChIKeySNEGXGOJJOJJIV-QGZXREKRSA-N
XLogP9.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.92
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,2R,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate?
The IUPAC name of benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate (CID 151873416) is benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate.
What is the SMILES notation for benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate?
The canonical SMILES for benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate is CCCCC(F)(F)C(CC[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1)O[Si](C)(C)C.
What is the InChIKey of benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate?
The InChIKey is SNEGXGOJJOJJIV-QGZXREKRSA-N. The full InChI is InChI=1S/C37H54F2O5Si/c1-5-6-25-37(38,39)35(44-45(2,3)4)24-23-32-31(33(40)26-34(32)42-27-29-17-11-9-12-18-29)21-15-7-8-16-22-36(41)43-28-30-19-13-10-14-20-30/h9-14,17-20,31-32,34-35H,5-8,15-16,21-28H2,1-4H3/t31-,32-,34-,35?/m1/s1.
What are the key properties of benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate?
benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate has a molecular weight of 644.92 g/mol, XLogP of 9.69, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate is sourced from PubChem (CID 151873416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).