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

C18H18F6HgO7 — CID 134945030

IUPAC[(2R,3S,4S)-3-hydroxy-5-methoxy-4-methyl-5-oxo-2-[(R)-phenyl-(2,2,2-trifluoroacetyl)oxymethyl]pentyl]-(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](OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H18F3O5.C2HF3O2.Hg/c1-9(12(20)10(2)14(21)23-3)13(11-7-5-4-6-8-11)24-15(22)16(17,18)19;3-2(4,5)1(6)7;/h4-10,12-13,20H,1H2,2-3H3;(H,6,7);/q;;+1/p-1/t9-,10+,12-,13-;;/m1../s1
InChIKeyNXPOBKCOIHDMPG-CVHYRUDKSA-M
MW660.91 g/mol
LogP3.14
Rot. Bonds9

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

[(2R,3S,4S)-3-hydroxy-5-methoxy-4-methyl-5-oxo-2-[(R)-phenyl-(2,2,2-trifluoroacetyl)oxymethyl]pentyl]-(2,2,2-trifluoroacetyl)oxymercury (PubChem CID 134945030) has the molecular formula C18H18F6HgO7 and a molecular weight of 660.91 g/mol. Its IUPAC name is [(2R,3S,4S)-3-hydroxy-5-methoxy-4-methyl-5-oxo-2-[(R)-phenyl-(2,2,2-trifluoroacetyl)oxymethyl]pentyl]-(2,2,2-trifluoroacetyl)oxymercury.

Molecular Properties

Compound Name[(2R,3S,4S)-3-hydroxy-5-methoxy-4-methyl-5-oxo-2-[(R)-phenyl-(2,2,2-trifluoroacetyl)oxymethyl]pentyl]-(2,2,2-trifluoroacetyl)oxymercury
PubChem CID134945030
Molecular FormulaC18H18F6HgO7
Molecular Weight660.91 g/mol
Exact Mass662.07
IUPAC Name[(2R,3S,4S)-3-hydroxy-5-methoxy-4-methyl-5-oxo-2-[(R)-phenyl-(2,2,2-trifluoroacetyl)oxymethyl]pentyl]-(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](OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H18F3O5.C2HF3O2.Hg/c1-9(12(20)10(2)14(21)23-3)13(11-7-5-4-6-8-11)24-15(22)16(17,18)19;3-2(4,5)1(6)7;/h4-10,12-13,20H,1H2,2-3H3;(H,6,7);/q;;+1/p-1/t9-,10+,12-,13-;;/m1../s1
InChIKeyNXPOBKCOIHDMPG-CVHYRUDKSA-M
XLogP3.14
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.91
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(2R,3S,4S)-3-hydroxy-5-methoxy-4-methyl-5-oxo-2-[(R)-phenyl-(2,2,2-trifluoroacetyl)oxymethyl]pentyl]-(2,2,2-trifluoroacetyl)oxymercury?
The IUPAC name of [(2R,3S,4S)-3-hydroxy-5-methoxy-4-methyl-5-oxo-2-[(R)-phenyl-(2,2,2-trifluoroacetyl)oxymethyl]pentyl]-(2,2,2-trifluoroacetyl)oxymercury (CID 134945030) is [(2R,3S,4S)-3-hydroxy-5-methoxy-4-methyl-5-oxo-2-[(R)-phenyl-(2,2,2-trifluoroacetyl)oxymethyl]pentyl]-(2,2,2-trifluoroacetyl)oxymercury.
What is the SMILES notation for [(2R,3S,4S)-3-hydroxy-5-methoxy-4-methyl-5-oxo-2-[(R)-phenyl-(2,2,2-trifluoroacetyl)oxymethyl]pentyl]-(2,2,2-trifluoroacetyl)oxymercury?
The canonical SMILES for [(2R,3S,4S)-3-hydroxy-5-methoxy-4-methyl-5-oxo-2-[(R)-phenyl-(2,2,2-trifluoroacetyl)oxymethyl]pentyl]-(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](OC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(2R,3S,4S)-3-hydroxy-5-methoxy-4-methyl-5-oxo-2-[(R)-phenyl-(2,2,2-trifluoroacetyl)oxymethyl]pentyl]-(2,2,2-trifluoroacetyl)oxymercury?
The InChIKey is NXPOBKCOIHDMPG-CVHYRUDKSA-M. The full InChI is InChI=1S/C16H18F3O5.C2HF3O2.Hg/c1-9(12(20)10(2)14(21)23-3)13(11-7-5-4-6-8-11)24-15(22)16(17,18)19;3-2(4,5)1(6)7;/h4-10,12-13,20H,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-5-methoxy-4-methyl-5-oxo-2-[(R)-phenyl-(2,2,2-trifluoroacetyl)oxymethyl]pentyl]-(2,2,2-trifluoroacetyl)oxymercury?
[(2R,3S,4S)-3-hydroxy-5-methoxy-4-methyl-5-oxo-2-[(R)-phenyl-(2,2,2-trifluoroacetyl)oxymethyl]pentyl]-(2,2,2-trifluoroacetyl)oxymercury has a molecular weight of 660.91 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-3-hydroxy-5-methoxy-4-methyl-5-oxo-2-[(R)-phenyl-(2,2,2-trifluoroacetyl)oxymethyl]pentyl]-(2,2,2-trifluoroacetyl)oxymercury is sourced from PubChem (CID 134945030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).