(2R)-2-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)phenyl]propanoate

C16H18F3O6- — CID 58534937

IUPAC(2R)-2-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)phenyl]propanoate
SMILESCc1cc(C[C@@H](O)C(=O)[O-])cc(C(F)(F)F)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C16H19F3O6/c1-8-5-9(7-11(20)13(21)22)6-10(16(17,18)19)12(8)24-14(23)25-15(2,3)4/h5-6,11,20H,7H2,1-4H3,(H,21,22)/p-1/t11-/m1/s1
InChIKeyZRJIBPNWRUOASU-LLVKDONJSA-M
MW363.31 g/mol
LogP1.98
Rot. Bonds4

About (2R)-2-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)phenyl]propanoate

(2R)-2-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 58534937) has the molecular formula C16H18F3O6- and a molecular weight of 363.31 g/mol. Its IUPAC name is (2R)-2-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Name(2R)-2-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)phenyl]propanoate
PubChem CID58534937
Molecular FormulaC16H18F3O6-
Molecular Weight363.31 g/mol
Exact Mass363.11
IUPAC Name(2R)-2-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)phenyl]propanoate
SMILESCc1cc(C[C@@H](O)C(=O)[O-])cc(C(F)(F)F)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C16H19F3O6/c1-8-5-9(7-11(20)13(21)22)6-10(16(17,18)19)12(8)24-14(23)25-15(2,3)4/h5-6,11,20H,7H2,1-4H3,(H,21,22)/p-1/t11-/m1/s1
InChIKeyZRJIBPNWRUOASU-LLVKDONJSA-M
XLogP1.98
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of (2R)-2-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)phenyl]propanoate (CID 58534937) is (2R)-2-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for (2R)-2-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for (2R)-2-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)phenyl]propanoate is Cc1cc(C[C@@H](O)C(=O)[O-])cc(C(F)(F)F)c1OC(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is ZRJIBPNWRUOASU-LLVKDONJSA-M. The full InChI is InChI=1S/C16H19F3O6/c1-8-5-9(7-11(20)13(21)22)6-10(16(17,18)19)12(8)24-14(23)25-15(2,3)4/h5-6,11,20H,7H2,1-4H3,(H,21,22)/p-1/t11-/m1/s1.
What are the key properties of (2R)-2-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)phenyl]propanoate?
(2R)-2-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 363.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 58534937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).