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

C18H27F3O3 — CID 70558176

IUPAC(3aR,4S,5R,6aR)-4-[1-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(CC=C(O)[C@@H]1[C@H]2CC(=O)O[C@@H]2C[C@H]1C)C(F)(F)F
InChIInChI=1S/C18H27F3O3/c1-4-5-7-17(3,18(19,20)21)8-6-13(22)16-11(2)9-14-12(16)10-15(23)24-14/h6,11-12,14,16,22H,4-5,7-10H2,1-3H3/t11-,12+,14-,16+,17?/m1/s1
InChIKeyBYLPCQRUARVFEY-PYEHWJAESA-N
MW348.41 g/mol
LogP5.16
Rot. Bonds6

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

(3aR,4S,5R,6aR)-4-[1-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70558176) has the molecular formula C18H27F3O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is (3aR,4S,5R,6aR)-4-[1-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aR)-4-[1-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID70558176
Molecular FormulaC18H27F3O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Name(3aR,4S,5R,6aR)-4-[1-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(CC=C(O)[C@@H]1[C@H]2CC(=O)O[C@@H]2C[C@H]1C)C(F)(F)F
InChIInChI=1S/C18H27F3O3/c1-4-5-7-17(3,18(19,20)21)8-6-13(22)16-11(2)9-14-12(16)10-15(23)24-14/h6,11-12,14,16,22H,4-5,7-10H2,1-3H3/t11-,12+,14-,16+,17?/m1/s1
InChIKeyBYLPCQRUARVFEY-PYEHWJAESA-N
XLogP5.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.41
LogP ≤ 55.16
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,5R,6aR)-4-[1-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aR)-4-[1-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70558176) is (3aR,4S,5R,6aR)-4-[1-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aR)-4-[1-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aR)-4-[1-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(C)(CC=C(O)[C@@H]1[C@H]2CC(=O)O[C@@H]2C[C@H]1C)C(F)(F)F.
What is the InChIKey of (3aR,4S,5R,6aR)-4-[1-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is BYLPCQRUARVFEY-PYEHWJAESA-N. The full InChI is InChI=1S/C18H27F3O3/c1-4-5-7-17(3,18(19,20)21)8-6-13(22)16-11(2)9-14-12(16)10-15(23)24-14/h6,11-12,14,16,22H,4-5,7-10H2,1-3H3/t11-,12+,14-,16+,17?/m1/s1.
What are the key properties of (3aR,4S,5R,6aR)-4-[1-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R,6aR)-4-[1-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 348.41 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aR)-4-[1-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70558176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).