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

C18H29F3O3 — CID 54492770

IUPAC(3aR,4R,5R,6aS)-4-[(3R,4R)-3-hydroxy-4-methyl-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@](C)([C@H](O)CC[C@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C)C(F)(F)F
InChIInChI=1S/C18H29F3O3/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/h11-15,22H,4-10H2,1-3H3/t11-,12-,13-,14+,15-,17-/m1/s1
InChIKeyXWXZQMDURZQLSE-TYVJZBCKSA-N
MW350.42 g/mol
LogP4.47
Rot. Bonds7

About (3aR,4R,5R,6aS)-4-[(3R,4R)-3-hydroxy-4-methyl-4-(trifluoromethyl)octyl]-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)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 54492770) has the molecular formula C18H29F3O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(3R,4R)-3-hydroxy-4-methyl-4-(trifluoromethyl)octyl]-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)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID54492770
Molecular FormulaC18H29F3O3
Molecular Weight350.42 g/mol
Exact Mass350.21
IUPAC Name(3aR,4R,5R,6aS)-4-[(3R,4R)-3-hydroxy-4-methyl-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@](C)([C@H](O)CC[C@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C)C(F)(F)F
InChIInChI=1S/C18H29F3O3/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/h11-15,22H,4-10H2,1-3H3/t11-,12-,13-,14+,15-,17-/m1/s1
InChIKeyXWXZQMDURZQLSE-TYVJZBCKSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,4R,5R,6aS)-4-[(3R,4R)-3-hydroxy-4-methyl-4-(trifluoromethyl)octyl]-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)octyl]-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)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 54492770) is (3aR,4R,5R,6aS)-4-[(3R,4R)-3-hydroxy-4-methyl-4-(trifluoromethyl)octyl]-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)octyl]-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)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCC[C@](C)([C@H](O)CC[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)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is XWXZQMDURZQLSE-TYVJZBCKSA-N. The full InChI is InChI=1S/C18H29F3O3/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/h11-15,22H,4-10H2,1-3H3/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)octyl]-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)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 350.42 g/mol, XLogP of 4.47, 7 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)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 54492770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).