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

C16H21F3O3 — CID 70558463

IUPAC(3aR,4R,6aR)-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]1CC[C@H]2OC(=O)C[C@H]12)C(F)(F)F
InChIInChI=1S/C16H21F3O3/c1-2-3-4-12(16(17,18)19)13(20)7-5-10-6-8-14-11(10)9-15(21)22-14/h5,7,10-12,14H,2-4,6,8-9H2,1H3/t10-,11+,12?,14+/m0/s1
InChIKeyCKFGRWOUUNIFMB-PPSDRIHMSA-N
MW318.34 g/mol
LogP3.82
Rot. Bonds6

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

(3aR,4R,6aR)-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70558463) has the molecular formula C16H21F3O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is (3aR,4R,6aR)-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,6aR)-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID70558463
Molecular FormulaC16H21F3O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name(3aR,4R,6aR)-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]1CC[C@H]2OC(=O)C[C@H]12)C(F)(F)F
InChIInChI=1S/C16H21F3O3/c1-2-3-4-12(16(17,18)19)13(20)7-5-10-6-8-14-11(10)9-15(21)22-14/h5,7,10-12,14H,2-4,6,8-9H2,1H3/t10-,11+,12?,14+/m0/s1
InChIKeyCKFGRWOUUNIFMB-PPSDRIHMSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aR)-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,6aR)-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70558463) is (3aR,4R,6aR)-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,6aR)-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,6aR)-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]1CC[C@H]2OC(=O)C[C@H]12)C(F)(F)F.
What is the InChIKey of (3aR,4R,6aR)-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is CKFGRWOUUNIFMB-PPSDRIHMSA-N. The full InChI is InChI=1S/C16H21F3O3/c1-2-3-4-12(16(17,18)19)13(20)7-5-10-6-8-14-11(10)9-15(21)22-14/h5,7,10-12,14H,2-4,6,8-9H2,1H3/t10-,11+,12?,14+/m0/s1.
What are the key properties of (3aR,4R,6aR)-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,6aR)-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 318.34 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aR)-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70558463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).