(1R,2S,3S,4R,5R)-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2,3-diol;hydrate

C11H16F6O4 — CID 139089787

IUPAC(1R,2S,3S,4R,5R)-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2,3-diol;hydrate
SMILESO.O[C@@H]1[C@@H](O)[C@@H]2C[C@H](CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1C2
InChIInChI=1S/C11H14F6O3.H2O/c12-10(13,14)9(20,11(15,16)17)3-5-1-4-2-6(5)8(19)7(4)18;/h4-8,18-20H,1-3H2;1H2/t4-,5-,6-,7+,8+;/m1./s1
InChIKeyDASQPQFOYCZZNR-ZKAGDZNDSA-N
MW326.23 g/mol
LogP0.79
Rot. Bonds2

About (1R,2S,3S,4R,5R)-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2,3-diol;hydrate

(1R,2S,3S,4R,5R)-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2,3-diol;hydrate (PubChem CID 139089787) has the molecular formula C11H16F6O4 and a molecular weight of 326.23 g/mol. Its IUPAC name is (1R,2S,3S,4R,5R)-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2,3-diol;hydrate.

Molecular Properties

Compound Name(1R,2S,3S,4R,5R)-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2,3-diol;hydrate
PubChem CID139089787
Molecular FormulaC11H16F6O4
Molecular Weight326.23 g/mol
Exact Mass326.10
IUPAC Name(1R,2S,3S,4R,5R)-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2,3-diol;hydrate
SMILESO.O[C@@H]1[C@@H](O)[C@@H]2C[C@H](CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1C2
InChIInChI=1S/C11H14F6O3.H2O/c12-10(13,14)9(20,11(15,16)17)3-5-1-4-2-6(5)8(19)7(4)18;/h4-8,18-20H,1-3H2;1H2/t4-,5-,6-,7+,8+;/m1./s1
InChIKeyDASQPQFOYCZZNR-ZKAGDZNDSA-N
XLogP0.79
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,2S,3S,4R,5R)-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2,3-diol;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,5R)-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2,3-diol;hydrate?
The IUPAC name of (1R,2S,3S,4R,5R)-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2,3-diol;hydrate (CID 139089787) is (1R,2S,3S,4R,5R)-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2,3-diol;hydrate.
What is the SMILES notation for (1R,2S,3S,4R,5R)-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2,3-diol;hydrate?
The canonical SMILES for (1R,2S,3S,4R,5R)-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2,3-diol;hydrate is O.O[C@@H]1[C@@H](O)[C@@H]2C[C@H](CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1C2.
What is the InChIKey of (1R,2S,3S,4R,5R)-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2,3-diol;hydrate?
The InChIKey is DASQPQFOYCZZNR-ZKAGDZNDSA-N. The full InChI is InChI=1S/C11H14F6O3.H2O/c12-10(13,14)9(20,11(15,16)17)3-5-1-4-2-6(5)8(19)7(4)18;/h4-8,18-20H,1-3H2;1H2/t4-,5-,6-,7+,8+;/m1./s1.
What are the key properties of (1R,2S,3S,4R,5R)-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2,3-diol;hydrate?
(1R,2S,3S,4R,5R)-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2,3-diol;hydrate has a molecular weight of 326.23 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,5R)-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2,3-diol;hydrate is sourced from PubChem (CID 139089787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).