2-[(1S,2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]ethyl benzoate

C38H43FO5Si — CID 57048518

IUPAC2-[(1S,2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]ethyl benzoate
SMILESCC(C)(C)[Si](OC[C@@H]1[C@@H](O)C[C@](CO)(c2ccc(F)cc2)[C@H]1CCOC(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H43FO5Si/c1-37(2,3)45(31-15-9-5-10-16-31,32-17-11-6-12-18-32)44-26-33-34(23-24-43-36(42)28-13-7-4-8-14-28)38(27-40,25-35(33)41)29-19-21-30(39)22-20-29/h4-22,33-35,40-41H,23-27H2,1-3H3/t33-,34-,35-,38-/m0/s1
InChIKeyUPWCKSSILIXJMU-RNHIQORTSA-N
MW626.84 g/mol
LogP5.88
Rot. Bonds11

About 2-[(1S,2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]ethyl benzoate

2-[(1S,2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]ethyl benzoate (PubChem CID 57048518) has the molecular formula C38H43FO5Si and a molecular weight of 626.84 g/mol. Its IUPAC name is 2-[(1S,2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]ethyl benzoate.

Molecular Properties

Compound Name2-[(1S,2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]ethyl benzoate
PubChem CID57048518
Molecular FormulaC38H43FO5Si
Molecular Weight626.84 g/mol
Exact Mass626.29
IUPAC Name2-[(1S,2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]ethyl benzoate
SMILESCC(C)(C)[Si](OC[C@@H]1[C@@H](O)C[C@](CO)(c2ccc(F)cc2)[C@H]1CCOC(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H43FO5Si/c1-37(2,3)45(31-15-9-5-10-16-31,32-17-11-6-12-18-32)44-26-33-34(23-24-43-36(42)28-13-7-4-8-14-28)38(27-40,25-35(33)41)29-19-21-30(39)22-20-29/h4-22,33-35,40-41H,23-27H2,1-3H3/t33-,34-,35-,38-/m0/s1
InChIKeyUPWCKSSILIXJMU-RNHIQORTSA-N
XLogP5.88
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-7-[(1R,2S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]hept-5-enoate
CID 14675064
2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetic acid
CID 19745383
[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate
CID 142743872
methyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate
CID 67857576
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 171122774
[(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate
CID 56651565
[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 166444221
[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol
CID 58682742
(1S,2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,2-diphenylethenyl)cyclobutan-1-ol
CID 10369362
[(1R,2S)-2-(bromomethyl)-2-phenylcyclopropyl]methoxy-tert-butyl-diphenylsilane
CID 67980790
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
[(2S,3S,4R,5R)-4-benzoyloxy-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 171122516

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]ethyl benzoate?
The IUPAC name of 2-[(1S,2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]ethyl benzoate (CID 57048518) is 2-[(1S,2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]ethyl benzoate.
What is the SMILES notation for 2-[(1S,2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]ethyl benzoate?
The canonical SMILES for 2-[(1S,2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]ethyl benzoate is CC(C)(C)[Si](OC[C@@H]1[C@@H](O)C[C@](CO)(c2ccc(F)cc2)[C@H]1CCOC(=O)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(1S,2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]ethyl benzoate?
The InChIKey is UPWCKSSILIXJMU-RNHIQORTSA-N. The full InChI is InChI=1S/C38H43FO5Si/c1-37(2,3)45(31-15-9-5-10-16-31,32-17-11-6-12-18-32)44-26-33-34(23-24-43-36(42)28-13-7-4-8-14-28)38(27-40,25-35(33)41)29-19-21-30(39)22-20-29/h4-22,33-35,40-41H,23-27H2,1-3H3/t33-,34-,35-,38-/m0/s1.
What are the key properties of 2-[(1S,2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]ethyl benzoate?
2-[(1S,2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]ethyl benzoate has a molecular weight of 626.84 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]ethyl benzoate is sourced from PubChem (CID 57048518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).