(3R,6aR)-3-pentan-3-yl-4-(trifluoromethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

C13H17F3O2 — CID 71507722

IUPAC(3R,6aR)-3-pentan-3-yl-4-(trifluoromethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESCCC(CC)[C@H]1OC[C@@H]2CC(=O)C(C(F)(F)F)=C21
InChIInChI=1S/C13H17F3O2/c1-3-7(4-2)12-10-8(6-18-12)5-9(17)11(10)13(14,15)16/h7-8,12H,3-6H2,1-2H3/t8-,12+/m0/s1
InChIKeyLJOLNFAXEAHWSP-QPUJVOFHSA-N
MW262.27 g/mol
LogP3.27
Rot. Bonds3

About (3R,6aR)-3-pentan-3-yl-4-(trifluoromethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

(3R,6aR)-3-pentan-3-yl-4-(trifluoromethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 71507722) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is (3R,6aR)-3-pentan-3-yl-4-(trifluoromethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(3R,6aR)-3-pentan-3-yl-4-(trifluoromethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
PubChem CID71507722
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name(3R,6aR)-3-pentan-3-yl-4-(trifluoromethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESCCC(CC)[C@H]1OC[C@@H]2CC(=O)C(C(F)(F)F)=C21
InChIInChI=1S/C13H17F3O2/c1-3-7(4-2)12-10-8(6-18-12)5-9(17)11(10)13(14,15)16/h7-8,12H,3-6H2,1-2H3/t8-,12+/m0/s1
InChIKeyLJOLNFAXEAHWSP-QPUJVOFHSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,6aR)-3-pentan-3-yl-4-(trifluoromethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one with MolForge

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Related Compounds

(3S,6aS)-3-cyclohexyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 49817426
3-But-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 135023427
(3R,6aR)-3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 135042519
(15S,16S)-3,18-dioxatricyclo[13.5.1.016,20]henicos-1(20)-en-21-one
CID 166441852
1H-Cyclopenta[c]furan-5(3H)-one, 6-ethyl-3a,4-dihydro-
CID 11665441
4-Pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 10559734
4-Butyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 11355850
(3Z,8S,11S)-9-oxatricyclo[6.5.1.011,14]tetradeca-1(14),3-dien-13-one
CID 11769616
(3S,3aR)-3-hex-5-enyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one
CID 11830593
(3R,6aR)-4-butyl-3-cyclohexyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 49817424
(6aS)-4-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 100936578
(6aR)-4-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 100936579

Frequently Asked Questions

What is the IUPAC name of (3R,6aR)-3-pentan-3-yl-4-(trifluoromethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of (3R,6aR)-3-pentan-3-yl-4-(trifluoromethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (CID 71507722) is (3R,6aR)-3-pentan-3-yl-4-(trifluoromethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for (3R,6aR)-3-pentan-3-yl-4-(trifluoromethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for (3R,6aR)-3-pentan-3-yl-4-(trifluoromethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is CCC(CC)[C@H]1OC[C@@H]2CC(=O)C(C(F)(F)F)=C21.
What is the InChIKey of (3R,6aR)-3-pentan-3-yl-4-(trifluoromethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is LJOLNFAXEAHWSP-QPUJVOFHSA-N. The full InChI is InChI=1S/C13H17F3O2/c1-3-7(4-2)12-10-8(6-18-12)5-9(17)11(10)13(14,15)16/h7-8,12H,3-6H2,1-2H3/t8-,12+/m0/s1.
What are the key properties of (3R,6aR)-3-pentan-3-yl-4-(trifluoromethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
(3R,6aR)-3-pentan-3-yl-4-(trifluoromethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 262.27 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6aR)-3-pentan-3-yl-4-(trifluoromethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 71507722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).