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

C18H27F3O3 — CID 57044646

IUPAC(3aR,4R,5R,6aS)-4-[(3R,4R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@](C)([C@H](O)C=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C)C(F)(F)F
InChIInChI=1S/C18H27F3O3/c1-4-5-8-17(3,18(19,20)21)15(22)7-6-12-11(2)9-14-13(12)10-16(23)24-14/h6-7,11-15,22H,4-5,8-10H2,1-3H3/t11-,12+,13-,14+,15-,17-/m1/s1
InChIKeyBLRMTMCXVLYVBL-DLPJJRSVSA-N
MW348.41 g/mol
LogP4.25
Rot. Bonds6

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

(3aR,4R,5R,6aS)-4-[(3R,4R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 57044646) has the molecular formula C18H27F3O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(3R,4R)-3-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,4R,5R,6aS)-4-[(3R,4R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID57044646
Molecular FormulaC18H27F3O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Name(3aR,4R,5R,6aS)-4-[(3R,4R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@](C)([C@H](O)C=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C)C(F)(F)F
InChIInChI=1S/C18H27F3O3/c1-4-5-8-17(3,18(19,20)21)15(22)7-6-12-11(2)9-14-13(12)10-16(23)24-14/h6-7,11-15,22H,4-5,8-10H2,1-3H3/t11-,12+,13-,14+,15-,17-/m1/s1
InChIKeyBLRMTMCXVLYVBL-DLPJJRSVSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-4-[(3R,4R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-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,6aS)-4-[(3R,4R)-3-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,4R,5R,6aS)-4-[(3R,4R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 57044646) is (3aR,4R,5R,6aS)-4-[(3R,4R)-3-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,4R,5R,6aS)-4-[(3R,4R)-3-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,4R,5R,6aS)-4-[(3R,4R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCC[C@](C)([C@H](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,6aS)-4-[(3R,4R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is BLRMTMCXVLYVBL-DLPJJRSVSA-N. The full InChI is InChI=1S/C18H27F3O3/c1-4-5-8-17(3,18(19,20)21)15(22)7-6-12-11(2)9-14-13(12)10-16(23)24-14/h6-7,11-15,22H,4-5,8-10H2,1-3H3/t11-,12+,13-,14+,15-,17-/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(3R,4R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(3R,4R)-3-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 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(3R,4R)-3-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 57044646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).