ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate

C13H17F3O5 — CID 7071496

IUPACethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate
SMILESCCOC(=O)[C@@](O)(C1=C(O)CC(C)(C)CC1=O)C(F)(F)F
InChIInChI=1S/C13H17F3O5/c1-4-21-10(19)12(20,13(14,15)16)9-7(17)5-11(2,3)6-8(9)18/h17,20H,4-6H2,1-3H3/t12-/m0/s1
InChIKeyHAPOWUNTJSPQJM-LBPRGKRZSA-N
MW310.27 g/mol
LogP2.04
Rot. Bonds3

About ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate

ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate (PubChem CID 7071496) has the molecular formula C13H17F3O5 and a molecular weight of 310.27 g/mol. Its IUPAC name is ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate
PubChem CID7071496
Molecular FormulaC13H17F3O5
Molecular Weight310.27 g/mol
Exact Mass310.10
IUPAC Nameethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate
SMILESCCOC(=O)[C@@](O)(C1=C(O)CC(C)(C)CC1=O)C(F)(F)F
InChIInChI=1S/C13H17F3O5/c1-4-21-10(19)12(20,13(14,15)16)9-7(17)5-11(2,3)6-8(9)18/h17,20H,4-6H2,1-3H3/t12-/m0/s1
InChIKeyHAPOWUNTJSPQJM-LBPRGKRZSA-N
XLogP2.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate?
The IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate (CID 7071496) is ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate.
What is the SMILES notation for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate?
The canonical SMILES for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate is CCOC(=O)[C@@](O)(C1=C(O)CC(C)(C)CC1=O)C(F)(F)F.
What is the InChIKey of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate?
The InChIKey is HAPOWUNTJSPQJM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17F3O5/c1-4-21-10(19)12(20,13(14,15)16)9-7(17)5-11(2,3)6-8(9)18/h17,20H,4-6H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate?
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate has a molecular weight of 310.27 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate is sourced from PubChem (CID 7071496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).