(3aR,4S,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C18H21F3O5 — CID 58604097

IUPAC(3aR,4S,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@H](CC[C@@H](O)COc3cccc(C(F)(F)F)c3)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C18H21F3O5/c19-18(20,21)10-2-1-3-12(6-10)25-9-11(22)4-5-13-14-7-17(24)26-16(14)8-15(13)23/h1-3,6,11,13-16,22-23H,4-5,7-9H2/t11-,13+,14-,15-,16+/m1/s1
InChIKeyBIKMJQBYFRDEIJ-ZIRHEVKLSA-N
MW374.36 g/mol
LogP2.54
Rot. Bonds6

About (3aR,4S,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 58604097) has the molecular formula C18H21F3O5 and a molecular weight of 374.36 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID58604097
Molecular FormulaC18H21F3O5
Molecular Weight374.36 g/mol
Exact Mass374.13
IUPAC Name(3aR,4S,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@H](CC[C@@H](O)COc3cccc(C(F)(F)F)c3)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C18H21F3O5/c19-18(20,21)10-2-1-3-12(6-10)25-9-11(22)4-5-13-14-7-17(24)26-16(14)8-15(13)23/h1-3,6,11,13-16,22-23H,4-5,7-9H2/t11-,13+,14-,15-,16+/m1/s1
InChIKeyBIKMJQBYFRDEIJ-ZIRHEVKLSA-N
XLogP2.54
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-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,4S,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 58604097) is (3aR,4S,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@@H]2[C@H](CC[C@@H](O)COc3cccc(C(F)(F)F)c3)[C@H](O)C[C@@H]2O1.
What is the InChIKey of (3aR,4S,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is BIKMJQBYFRDEIJ-ZIRHEVKLSA-N. The full InChI is InChI=1S/C18H21F3O5/c19-18(20,21)10-2-1-3-12(6-10)25-9-11(22)4-5-13-14-7-17(24)26-16(14)8-15(13)23/h1-3,6,11,13-16,22-23H,4-5,7-9H2/t11-,13+,14-,15-,16+/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 374.36 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 58604097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).