(3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxy-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C17H26F4O3 — CID 54525521

IUPAC(3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxy-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@@](F)([C@H](O)CC[C@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C)C(F)(F)F
InChIInChI=1S/C17H26F4O3/c1-3-4-7-16(18,17(19,20)21)14(22)6-5-11-10(2)8-13-12(11)9-15(23)24-13/h10-14,22H,3-9H2,1-2H3/t10-,11-,12-,13+,14-,16-/m1/s1
InChIKeyYSVQWTGETMSEQY-OHTRNCERSA-N
MW354.38 g/mol
LogP4.18
Rot. Bonds7

About (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxy-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxy-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 54525521) has the molecular formula C17H26F4O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxy-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxy-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID54525521
Molecular FormulaC17H26F4O3
Molecular Weight354.38 g/mol
Exact Mass354.18
IUPAC Name(3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxy-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@@](F)([C@H](O)CC[C@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C)C(F)(F)F
InChIInChI=1S/C17H26F4O3/c1-3-4-7-16(18,17(19,20)21)14(22)6-5-11-10(2)8-13-12(11)9-15(23)24-13/h10-14,22H,3-9H2,1-2H3/t10-,11-,12-,13+,14-,16-/m1/s1
InChIKeyYSVQWTGETMSEQY-OHTRNCERSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxy-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxy-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxy-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 54525521) is (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxy-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxy-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxy-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCC[C@@](F)([C@H](O)CC[C@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C)C(F)(F)F.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxy-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is YSVQWTGETMSEQY-OHTRNCERSA-N. The full InChI is InChI=1S/C17H26F4O3/c1-3-4-7-16(18,17(19,20)21)14(22)6-5-11-10(2)8-13-12(11)9-15(23)24-13/h10-14,22H,3-9H2,1-2H3/t10-,11-,12-,13+,14-,16-/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxy-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxy-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 354.38 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxy-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 54525521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).