(3S,4S,5R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol

C15H16F6O3 — CID 166159855

IUPAC(3S,4S,5R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol
SMILESCOc1c([C@H]2C(O)O[C@@](C)(C(F)(F)F)[C@H]2C)cccc1C(F)(F)F
InChIInChI=1S/C15H16F6O3/c1-7-10(12(22)24-13(7,2)15(19,20)21)8-5-4-6-9(11(8)23-3)14(16,17)18/h4-7,10,12,22H,1-3H3/t7-,10-,12?,13+/m0/s1
InChIKeyUHSKMVYTHHURKM-ABLKZJSKSA-N
MW358.28 g/mol
LogP4.10
Rot. Bonds2

About (3S,4S,5R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol

(3S,4S,5R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol (PubChem CID 166159855) has the molecular formula C15H16F6O3 and a molecular weight of 358.28 g/mol. Its IUPAC name is (3S,4S,5R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol
PubChem CID166159855
Molecular FormulaC15H16F6O3
Molecular Weight358.28 g/mol
Exact Mass358.10
IUPAC Name(3S,4S,5R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol
SMILESCOc1c([C@H]2C(O)O[C@@](C)(C(F)(F)F)[C@H]2C)cccc1C(F)(F)F
InChIInChI=1S/C15H16F6O3/c1-7-10(12(22)24-13(7,2)15(19,20)21)8-5-4-6-9(11(8)23-3)14(16,17)18/h4-7,10,12,22H,1-3H3/t7-,10-,12?,13+/m0/s1
InChIKeyUHSKMVYTHHURKM-ABLKZJSKSA-N
XLogP4.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol?
The IUPAC name of (3S,4S,5R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol (CID 166159855) is (3S,4S,5R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol.
What is the SMILES notation for (3S,4S,5R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol?
The canonical SMILES for (3S,4S,5R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol is COc1c([C@H]2C(O)O[C@@](C)(C(F)(F)F)[C@H]2C)cccc1C(F)(F)F.
What is the InChIKey of (3S,4S,5R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol?
The InChIKey is UHSKMVYTHHURKM-ABLKZJSKSA-N. The full InChI is InChI=1S/C15H16F6O3/c1-7-10(12(22)24-13(7,2)15(19,20)21)8-5-4-6-9(11(8)23-3)14(16,17)18/h4-7,10,12,22H,1-3H3/t7-,10-,12?,13+/m0/s1.
What are the key properties of (3S,4S,5R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol?
(3S,4S,5R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol has a molecular weight of 358.28 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol is sourced from PubChem (CID 166159855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).