(3aS,4S,5S,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C17H25F3O4 — CID 18600709

IUPAC(3aS,4S,5S,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)([C@H](O)/C=C/[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1O)C(F)(F)F
InChIInChI=1S/C17H25F3O4/c1-3-4-7-16(2,17(18,19)20)14(22)6-5-10-11-8-15(23)24-13(11)9-12(10)21/h5-6,10-14,21-22H,3-4,7-9H2,1-2H3/b6-5+/t10-,11-,12-,13+,14+,16?/m0/s1
InChIKeyQWKHCFLHZRKERD-GJFZBNBZSA-N
MW350.38 g/mol
LogP2.97
Rot. Bonds6

About (3aS,4S,5S,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aS,4S,5S,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 18600709) has the molecular formula C17H25F3O4 and a molecular weight of 350.38 g/mol. Its IUPAC name is (3aS,4S,5S,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4S,5S,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID18600709
Molecular FormulaC17H25F3O4
Molecular Weight350.38 g/mol
Exact Mass350.17
IUPAC Name(3aS,4S,5S,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)([C@H](O)/C=C/[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1O)C(F)(F)F
InChIInChI=1S/C17H25F3O4/c1-3-4-7-16(2,17(18,19)20)14(22)6-5-10-11-8-15(23)24-13(11)9-12(10)21/h5-6,10-14,21-22H,3-4,7-9H2,1-2H3/b6-5+/t10-,11-,12-,13+,14+,16?/m0/s1
InChIKeyQWKHCFLHZRKERD-GJFZBNBZSA-N
XLogP2.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4S,5S,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-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 (3aS,4S,5S,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4S,5S,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 18600709) is (3aS,4S,5S,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4S,5S,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4S,5S,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(C)([C@H](O)/C=C/[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1O)C(F)(F)F.
What is the InChIKey of (3aS,4S,5S,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is QWKHCFLHZRKERD-GJFZBNBZSA-N. The full InChI is InChI=1S/C17H25F3O4/c1-3-4-7-16(2,17(18,19)20)14(22)6-5-10-11-8-15(23)24-13(11)9-12(10)21/h5-6,10-14,21-22H,3-4,7-9H2,1-2H3/b6-5+/t10-,11-,12-,13+,14+,16?/m0/s1.
What are the key properties of (3aS,4S,5S,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aS,4S,5S,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 350.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 18600709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).