[(2R,3S,4S)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-5-methoxy-4-methyl-5-oxopentyl]-(2,2,2-trifluoroacetyl)oxymercury

C16H19F3HgO6 — CID 134945031

IUPAC[(2R,3S,4S)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-5-methoxy-4-methyl-5-oxopentyl]-(2,2,2-trifluoroacetyl)oxymercury
SMILESCOC(=O)[C@@H](C)[C@H](O)[C@@H](C[Hg]OC(=O)C(F)(F)F)[C@@H](O)c1ccccc1
InChIInChI=1S/C14H19O4.C2HF3O2.Hg/c1-9(12(15)10(2)14(17)18-3)13(16)11-7-5-4-6-8-11;3-2(4,5)1(6)7;/h4-10,12-13,15-16H,1H2,2-3H3;(H,6,7);/q;;+1/p-1/t9-,10+,12-,13-;;/m1../s1
InChIKeyDHHDMDVBEGVBDJ-CVHYRUDKSA-M
MW564.91 g/mol
LogP2.03
Rot. Bonds8

About [(2R,3S,4S)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-5-methoxy-4-methyl-5-oxopentyl]-(2,2,2-trifluoroacetyl)oxymercury

[(2R,3S,4S)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-5-methoxy-4-methyl-5-oxopentyl]-(2,2,2-trifluoroacetyl)oxymercury (PubChem CID 134945031) has the molecular formula C16H19F3HgO6 and a molecular weight of 564.91 g/mol. Its IUPAC name is [(2R,3S,4S)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-5-methoxy-4-methyl-5-oxopentyl]-(2,2,2-trifluoroacetyl)oxymercury.

Molecular Properties

Compound Name[(2R,3S,4S)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-5-methoxy-4-methyl-5-oxopentyl]-(2,2,2-trifluoroacetyl)oxymercury
PubChem CID134945031
Molecular FormulaC16H19F3HgO6
Molecular Weight564.91 g/mol
Exact Mass566.08
IUPAC Name[(2R,3S,4S)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-5-methoxy-4-methyl-5-oxopentyl]-(2,2,2-trifluoroacetyl)oxymercury
SMILESCOC(=O)[C@@H](C)[C@H](O)[C@@H](C[Hg]OC(=O)C(F)(F)F)[C@@H](O)c1ccccc1
InChIInChI=1S/C14H19O4.C2HF3O2.Hg/c1-9(12(15)10(2)14(17)18-3)13(16)11-7-5-4-6-8-11;3-2(4,5)1(6)7;/h4-10,12-13,15-16H,1H2,2-3H3;(H,6,7);/q;;+1/p-1/t9-,10+,12-,13-;;/m1../s1
InChIKeyDHHDMDVBEGVBDJ-CVHYRUDKSA-M
XLogP2.03
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.91
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-5-methoxy-4-methyl-5-oxopentyl]-(2,2,2-trifluoroacetyl)oxymercury?
The IUPAC name of [(2R,3S,4S)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-5-methoxy-4-methyl-5-oxopentyl]-(2,2,2-trifluoroacetyl)oxymercury (CID 134945031) is [(2R,3S,4S)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-5-methoxy-4-methyl-5-oxopentyl]-(2,2,2-trifluoroacetyl)oxymercury.
What is the SMILES notation for [(2R,3S,4S)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-5-methoxy-4-methyl-5-oxopentyl]-(2,2,2-trifluoroacetyl)oxymercury?
The canonical SMILES for [(2R,3S,4S)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-5-methoxy-4-methyl-5-oxopentyl]-(2,2,2-trifluoroacetyl)oxymercury is COC(=O)[C@@H](C)[C@H](O)[C@@H](C[Hg]OC(=O)C(F)(F)F)[C@@H](O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-5-methoxy-4-methyl-5-oxopentyl]-(2,2,2-trifluoroacetyl)oxymercury?
The InChIKey is DHHDMDVBEGVBDJ-CVHYRUDKSA-M. The full InChI is InChI=1S/C14H19O4.C2HF3O2.Hg/c1-9(12(15)10(2)14(17)18-3)13(16)11-7-5-4-6-8-11;3-2(4,5)1(6)7;/h4-10,12-13,15-16H,1H2,2-3H3;(H,6,7);/q;;+1/p-1/t9-,10+,12-,13-;;/m1../s1.
What are the key properties of [(2R,3S,4S)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-5-methoxy-4-methyl-5-oxopentyl]-(2,2,2-trifluoroacetyl)oxymercury?
[(2R,3S,4S)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-5-methoxy-4-methyl-5-oxopentyl]-(2,2,2-trifluoroacetyl)oxymercury has a molecular weight of 564.91 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-5-methoxy-4-methyl-5-oxopentyl]-(2,2,2-trifluoroacetyl)oxymercury is sourced from PubChem (CID 134945031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).