[(3R,4S,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-2-oxooxolan-3-yl] 3-(trifluoromethyl)benzoate

C14H13F3O7 — CID 134889163

IUPAC[(3R,4S,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-2-oxooxolan-3-yl] 3-(trifluoromethyl)benzoate
SMILESO=C(O[C@H]1C(=O)O[C@@H](C(O)CO)[C@@H]1O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3O7/c15-14(16,17)7-3-1-2-6(4-7)12(21)24-11-9(20)10(8(19)5-18)23-13(11)22/h1-4,8-11,18-20H,5H2/t8?,9-,10-,11+/m0/s1
InChIKeyXDXBNFIVPGRRHD-QBUCEGOBSA-N
MW350.25 g/mol
LogP-0.13
Rot. Bonds4

About [(3R,4S,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-2-oxooxolan-3-yl] 3-(trifluoromethyl)benzoate

[(3R,4S,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-2-oxooxolan-3-yl] 3-(trifluoromethyl)benzoate (PubChem CID 134889163) has the molecular formula C14H13F3O7 and a molecular weight of 350.25 g/mol. Its IUPAC name is [(3R,4S,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-2-oxooxolan-3-yl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3R,4S,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-2-oxooxolan-3-yl] 3-(trifluoromethyl)benzoate
PubChem CID134889163
Molecular FormulaC14H13F3O7
Molecular Weight350.25 g/mol
Exact Mass350.06
IUPAC Name[(3R,4S,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-2-oxooxolan-3-yl] 3-(trifluoromethyl)benzoate
SMILESO=C(O[C@H]1C(=O)O[C@@H](C(O)CO)[C@@H]1O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3O7/c15-14(16,17)7-3-1-2-6(4-7)12(21)24-11-9(20)10(8(19)5-18)23-13(11)22/h1-4,8-11,18-20H,5H2/t8?,9-,10-,11+/m0/s1
InChIKeyXDXBNFIVPGRRHD-QBUCEGOBSA-N
XLogP-0.13
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-2-oxooxolan-3-yl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [(3R,4S,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-2-oxooxolan-3-yl] 3-(trifluoromethyl)benzoate (CID 134889163) is [(3R,4S,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-2-oxooxolan-3-yl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [(3R,4S,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-2-oxooxolan-3-yl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [(3R,4S,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-2-oxooxolan-3-yl] 3-(trifluoromethyl)benzoate is O=C(O[C@H]1C(=O)O[C@@H](C(O)CO)[C@@H]1O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(3R,4S,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-2-oxooxolan-3-yl] 3-(trifluoromethyl)benzoate?
The InChIKey is XDXBNFIVPGRRHD-QBUCEGOBSA-N. The full InChI is InChI=1S/C14H13F3O7/c15-14(16,17)7-3-1-2-6(4-7)12(21)24-11-9(20)10(8(19)5-18)23-13(11)22/h1-4,8-11,18-20H,5H2/t8?,9-,10-,11+/m0/s1.
What are the key properties of [(3R,4S,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-2-oxooxolan-3-yl] 3-(trifluoromethyl)benzoate?
[(3R,4S,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-2-oxooxolan-3-yl] 3-(trifluoromethyl)benzoate has a molecular weight of 350.25 g/mol, XLogP of -0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-2-oxooxolan-3-yl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 134889163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).