[(2S,5S)-2-hydroxy-5-(2-hydroxy-4-methylphenyl)-1,2,5-trimethylcyclopentyl]-(2,2,2-trifluoroacetyl)oxymercury

C17H21F3HgO4 — CID 16686508

IUPAC[(2S,5S)-2-hydroxy-5-(2-hydroxy-4-methylphenyl)-1,2,5-trimethylcyclopentyl]-(2,2,2-trifluoroacetyl)oxymercury
SMILESCc1ccc([C@]2(C)CC[C@](C)(O)C2(C)[Hg]OC(=O)C(F)(F)F)c(O)c1
InChIInChI=1S/C15H21O2.C2HF3O2.Hg/c1-10-5-6-12(13(16)9-10)14(3)7-8-15(4,17)11(14)2;3-2(4,5)1(6)7;/h5-6,9,16-17H,7-8H2,1-4H3;(H,6,7);/q;;+1/p-1/t14-,15+;;/m1../s1
InChIKeySBLFAGPDGFKWRY-AMTWEWDESA-M
MW546.94 g/mol
LogP3.78
Rot. Bonds3

About [(2S,5S)-2-hydroxy-5-(2-hydroxy-4-methylphenyl)-1,2,5-trimethylcyclopentyl]-(2,2,2-trifluoroacetyl)oxymercury

[(2S,5S)-2-hydroxy-5-(2-hydroxy-4-methylphenyl)-1,2,5-trimethylcyclopentyl]-(2,2,2-trifluoroacetyl)oxymercury (PubChem CID 16686508) has the molecular formula C17H21F3HgO4 and a molecular weight of 546.94 g/mol. Its IUPAC name is [(2S,5S)-2-hydroxy-5-(2-hydroxy-4-methylphenyl)-1,2,5-trimethylcyclopentyl]-(2,2,2-trifluoroacetyl)oxymercury.

Molecular Properties

Compound Name[(2S,5S)-2-hydroxy-5-(2-hydroxy-4-methylphenyl)-1,2,5-trimethylcyclopentyl]-(2,2,2-trifluoroacetyl)oxymercury
PubChem CID16686508
Molecular FormulaC17H21F3HgO4
Molecular Weight546.94 g/mol
Exact Mass548.11
IUPAC Name[(2S,5S)-2-hydroxy-5-(2-hydroxy-4-methylphenyl)-1,2,5-trimethylcyclopentyl]-(2,2,2-trifluoroacetyl)oxymercury
SMILESCc1ccc([C@]2(C)CC[C@](C)(O)C2(C)[Hg]OC(=O)C(F)(F)F)c(O)c1
InChIInChI=1S/C15H21O2.C2HF3O2.Hg/c1-10-5-6-12(13(16)9-10)14(3)7-8-15(4,17)11(14)2;3-2(4,5)1(6)7;/h5-6,9,16-17H,7-8H2,1-4H3;(H,6,7);/q;;+1/p-1/t14-,15+;;/m1../s1
InChIKeySBLFAGPDGFKWRY-AMTWEWDESA-M
XLogP3.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.94
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-hydroxy-5-(2-hydroxy-4-methylphenyl)-1,2,5-trimethylcyclopentyl]-(2,2,2-trifluoroacetyl)oxymercury?
The IUPAC name of [(2S,5S)-2-hydroxy-5-(2-hydroxy-4-methylphenyl)-1,2,5-trimethylcyclopentyl]-(2,2,2-trifluoroacetyl)oxymercury (CID 16686508) is [(2S,5S)-2-hydroxy-5-(2-hydroxy-4-methylphenyl)-1,2,5-trimethylcyclopentyl]-(2,2,2-trifluoroacetyl)oxymercury.
What is the SMILES notation for [(2S,5S)-2-hydroxy-5-(2-hydroxy-4-methylphenyl)-1,2,5-trimethylcyclopentyl]-(2,2,2-trifluoroacetyl)oxymercury?
The canonical SMILES for [(2S,5S)-2-hydroxy-5-(2-hydroxy-4-methylphenyl)-1,2,5-trimethylcyclopentyl]-(2,2,2-trifluoroacetyl)oxymercury is Cc1ccc([C@]2(C)CC[C@](C)(O)C2(C)[Hg]OC(=O)C(F)(F)F)c(O)c1.
What is the InChIKey of [(2S,5S)-2-hydroxy-5-(2-hydroxy-4-methylphenyl)-1,2,5-trimethylcyclopentyl]-(2,2,2-trifluoroacetyl)oxymercury?
The InChIKey is SBLFAGPDGFKWRY-AMTWEWDESA-M. The full InChI is InChI=1S/C15H21O2.C2HF3O2.Hg/c1-10-5-6-12(13(16)9-10)14(3)7-8-15(4,17)11(14)2;3-2(4,5)1(6)7;/h5-6,9,16-17H,7-8H2,1-4H3;(H,6,7);/q;;+1/p-1/t14-,15+;;/m1../s1.
What are the key properties of [(2S,5S)-2-hydroxy-5-(2-hydroxy-4-methylphenyl)-1,2,5-trimethylcyclopentyl]-(2,2,2-trifluoroacetyl)oxymercury?
[(2S,5S)-2-hydroxy-5-(2-hydroxy-4-methylphenyl)-1,2,5-trimethylcyclopentyl]-(2,2,2-trifluoroacetyl)oxymercury has a molecular weight of 546.94 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-hydroxy-5-(2-hydroxy-4-methylphenyl)-1,2,5-trimethylcyclopentyl]-(2,2,2-trifluoroacetyl)oxymercury is sourced from PubChem (CID 16686508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).