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

C16H23F3O3 — CID 70559503

IUPAC(3aR,4S,6aR)-4-[1-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(CC=C(O)[C@H]1CC[C@H]2OC(=O)C[C@H]12)C(F)(F)F
InChIInChI=1S/C16H23F3O3/c1-2-3-4-10(16(17,18)19)5-7-13(20)11-6-8-14-12(11)9-15(21)22-14/h7,10-12,14,20H,2-6,8-9H2,1H3/t10?,11-,12+,14+/m0/s1
InChIKeyRKXMRLIOQQACKW-JOEFCEOISA-N
MW320.35 g/mol
LogP4.53
Rot. Bonds6

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

(3aR,4S,6aR)-4-[1-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70559503) has the molecular formula C16H23F3O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is (3aR,4S,6aR)-4-[1-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,6aR)-4-[1-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID70559503
Molecular FormulaC16H23F3O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Name(3aR,4S,6aR)-4-[1-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(CC=C(O)[C@H]1CC[C@H]2OC(=O)C[C@H]12)C(F)(F)F
InChIInChI=1S/C16H23F3O3/c1-2-3-4-10(16(17,18)19)5-7-13(20)11-6-8-14-12(11)9-15(21)22-14/h7,10-12,14,20H,2-6,8-9H2,1H3/t10?,11-,12+,14+/m0/s1
InChIKeyRKXMRLIOQQACKW-JOEFCEOISA-N
XLogP4.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aR)-4-[1-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,6aR)-4-[1-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70559503) is (3aR,4S,6aR)-4-[1-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,6aR)-4-[1-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,6aR)-4-[1-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(CC=C(O)[C@H]1CC[C@H]2OC(=O)C[C@H]12)C(F)(F)F.
What is the InChIKey of (3aR,4S,6aR)-4-[1-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is RKXMRLIOQQACKW-JOEFCEOISA-N. The full InChI is InChI=1S/C16H23F3O3/c1-2-3-4-10(16(17,18)19)5-7-13(20)11-6-8-14-12(11)9-15(21)22-14/h7,10-12,14,20H,2-6,8-9H2,1H3/t10?,11-,12+,14+/m0/s1.
What are the key properties of (3aR,4S,6aR)-4-[1-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,6aR)-4-[1-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 320.35 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aR)-4-[1-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70559503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).