(3S,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-(2,2,2-trifluoroethyl)oxolan-2-one

C8H11F3O4 — CID 72547437

IUPAC(3S,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-(2,2,2-trifluoroethyl)oxolan-2-one
SMILESC[C@H](O)[C@H]1OC(=O)[C@@H](CC(F)(F)F)[C@@H]1O
InChIInChI=1S/C8H11F3O4/c1-3(12)6-5(13)4(7(14)15-6)2-8(9,10)11/h3-6,12-13H,2H2,1H3/t3-,4-,5-,6+/m0/s1
InChIKeyWPBKQQIRCCGVBM-OMMKOOBNSA-N
MW228.17 g/mol
LogP0.22
Rot. Bonds2

About (3S,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-(2,2,2-trifluoroethyl)oxolan-2-one

(3S,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-(2,2,2-trifluoroethyl)oxolan-2-one (PubChem CID 72547437) has the molecular formula C8H11F3O4 and a molecular weight of 228.17 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-(2,2,2-trifluoroethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-(2,2,2-trifluoroethyl)oxolan-2-one
PubChem CID72547437
Molecular FormulaC8H11F3O4
Molecular Weight228.17 g/mol
Exact Mass228.06
IUPAC Name(3S,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-(2,2,2-trifluoroethyl)oxolan-2-one
SMILESC[C@H](O)[C@H]1OC(=O)[C@@H](CC(F)(F)F)[C@@H]1O
InChIInChI=1S/C8H11F3O4/c1-3(12)6-5(13)4(7(14)15-6)2-8(9,10)11/h3-6,12-13H,2H2,1H3/t3-,4-,5-,6+/m0/s1
InChIKeyWPBKQQIRCCGVBM-OMMKOOBNSA-N
XLogP0.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-(2,2,2-trifluoroethyl)oxolan-2-one with MolForge

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Related Compounds

4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one
CID 13237842
4-(1-hydroxyethyl)-3-propyloxetan-2-one
CID 139924529
(5R)-4-hydroxy-5-propan-2-yl-3-prop-2-enyloxolan-2-one
CID 142893830
(3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-phenylmethoxyoxolan-2-one
CID 139605652
1-[3-(trifluoromethyl)oxiran-2-yl]ethanol
CID 86012116
(3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one
CID 92979432
(3R,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11745340
(3R,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 1149778
(3R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 134256631
(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 118317188
(3R,4R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one
CID 10103714
(4S,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one
CID 24802183

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-(2,2,2-trifluoroethyl)oxolan-2-one?
The IUPAC name of (3S,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-(2,2,2-trifluoroethyl)oxolan-2-one (CID 72547437) is (3S,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-(2,2,2-trifluoroethyl)oxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-(2,2,2-trifluoroethyl)oxolan-2-one?
The canonical SMILES for (3S,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-(2,2,2-trifluoroethyl)oxolan-2-one is C[C@H](O)[C@H]1OC(=O)[C@@H](CC(F)(F)F)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-(2,2,2-trifluoroethyl)oxolan-2-one?
The InChIKey is WPBKQQIRCCGVBM-OMMKOOBNSA-N. The full InChI is InChI=1S/C8H11F3O4/c1-3(12)6-5(13)4(7(14)15-6)2-8(9,10)11/h3-6,12-13H,2H2,1H3/t3-,4-,5-,6+/m0/s1.
What are the key properties of (3S,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-(2,2,2-trifluoroethyl)oxolan-2-one?
(3S,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-(2,2,2-trifluoroethyl)oxolan-2-one has a molecular weight of 228.17 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-(2,2,2-trifluoroethyl)oxolan-2-one is sourced from PubChem (CID 72547437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).