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

C17H23F3O3 — CID 70558011

IUPAC(3aR,4R,5R,6aR)-5-methyl-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C(=O)C=C[C@@H]1[C@H]2CC(=O)O[C@@H]2C[C@H]1C)C(F)(F)F
InChIInChI=1S/C17H23F3O3/c1-3-4-5-13(17(18,19)20)14(21)7-6-11-10(2)8-15-12(11)9-16(22)23-15/h6-7,10-13,15H,3-5,8-9H2,1-2H3/t10-,11+,12-,13?,15-/m1/s1
InChIKeyHJXXXFBWJUIDCL-SNKAUFMGSA-N
MW332.36 g/mol
LogP4.07
Rot. Bonds6

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

(3aR,4R,5R,6aR)-5-methyl-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70558011) has the molecular formula C17H23F3O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is (3aR,4R,5R,6aR)-5-methyl-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aR)-5-methyl-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID70558011
Molecular FormulaC17H23F3O3
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Name(3aR,4R,5R,6aR)-5-methyl-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C(=O)C=C[C@@H]1[C@H]2CC(=O)O[C@@H]2C[C@H]1C)C(F)(F)F
InChIInChI=1S/C17H23F3O3/c1-3-4-5-13(17(18,19)20)14(21)7-6-11-10(2)8-15-12(11)9-16(22)23-15/h6-7,10-13,15H,3-5,8-9H2,1-2H3/t10-,11+,12-,13?,15-/m1/s1
InChIKeyHJXXXFBWJUIDCL-SNKAUFMGSA-N
XLogP4.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aR,4R,5R,6aR)-5-methyl-4-[3-oxo-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 (3aR,4R,5R,6aR)-5-methyl-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aR)-5-methyl-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70558011) is (3aR,4R,5R,6aR)-5-methyl-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aR)-5-methyl-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aR)-5-methyl-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(C(=O)C=C[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,6aR)-5-methyl-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is HJXXXFBWJUIDCL-SNKAUFMGSA-N. The full InChI is InChI=1S/C17H23F3O3/c1-3-4-5-13(17(18,19)20)14(21)7-6-11-10(2)8-15-12(11)9-16(22)23-15/h6-7,10-13,15H,3-5,8-9H2,1-2H3/t10-,11+,12-,13?,15-/m1/s1.
What are the key properties of (3aR,4R,5R,6aR)-5-methyl-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aR)-5-methyl-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 332.36 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aR)-5-methyl-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70558011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).