(3aR,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C21H32F2O5 — CID 22884807

IUPAC(3aR,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)CCC(F)(F)C(=O)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C21H32F2O5/c1-13(2)8-9-21(22,23)18(24)7-6-14-15-11-19(25)27-17(15)12-16(14)28-20-5-3-4-10-26-20/h13-17,20H,3-12H2,1-2H3/t14-,15-,16-,17+,20?/m1/s1
InChIKeyIKUJLZKJZDEEBB-UMWHTZCBSA-N
MW402.48 g/mol
LogP4.27
Rot. Bonds9

About (3aR,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 22884807) has the molecular formula C21H32F2O5 and a molecular weight of 402.48 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID22884807
Molecular FormulaC21H32F2O5
Molecular Weight402.48 g/mol
Exact Mass402.22
IUPAC Name(3aR,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)CCC(F)(F)C(=O)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C21H32F2O5/c1-13(2)8-9-21(22,23)18(24)7-6-14-15-11-19(25)27-17(15)12-16(14)28-20-5-3-4-10-26-20/h13-17,20H,3-12H2,1-2H3/t14-,15-,16-,17+,20?/m1/s1
InChIKeyIKUJLZKJZDEEBB-UMWHTZCBSA-N
XLogP4.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-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-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 22884807) is (3aR,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)CCC(F)(F)C(=O)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is IKUJLZKJZDEEBB-UMWHTZCBSA-N. The full InChI is InChI=1S/C21H32F2O5/c1-13(2)8-9-21(22,23)18(24)7-6-14-15-11-19(25)27-17(15)12-16(14)28-20-5-3-4-10-26-20/h13-17,20H,3-12H2,1-2H3/t14-,15-,16-,17+,20?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 402.48 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 22884807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).