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

C16H24F2O4 — CID 162591628

IUPAC(3aR,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)(F)C(=O)CCC1[C@H]2CC(=O)O[C@H]2C[C@H]1OC
InChIInChI=1S/C16H24F2O4/c1-3-4-7-16(17,18)14(19)6-5-10-11-8-15(20)22-13(11)9-12(10)21-2/h10-13H,3-9H2,1-2H3/t10?,11-,12-,13+/m1/s1
InChIKeyQANMRRYFHGLPBG-HYWTVENDSA-N
MW318.36 g/mol
LogP3.13
Rot. Bonds8

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

(3aR,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 162591628) has the molecular formula C16H24F2O4 and a molecular weight of 318.36 g/mol. Its IUPAC name is (3aR,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID162591628
Molecular FormulaC16H24F2O4
Molecular Weight318.36 g/mol
Exact Mass318.16
IUPAC Name(3aR,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)(F)C(=O)CCC1[C@H]2CC(=O)O[C@H]2C[C@H]1OC
InChIInChI=1S/C16H24F2O4/c1-3-4-7-16(17,18)14(19)6-5-10-11-8-15(20)22-13(11)9-12(10)21-2/h10-13H,3-9H2,1-2H3/t10?,11-,12-,13+/m1/s1
InChIKeyQANMRRYFHGLPBG-HYWTVENDSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 162591628) is (3aR,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(F)(F)C(=O)CCC1[C@H]2CC(=O)O[C@H]2C[C@H]1OC.
What is the InChIKey of (3aR,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is QANMRRYFHGLPBG-HYWTVENDSA-N. The full InChI is InChI=1S/C16H24F2O4/c1-3-4-7-16(17,18)14(19)6-5-10-11-8-15(20)22-13(11)9-12(10)21-2/h10-13H,3-9H2,1-2H3/t10?,11-,12-,13+/m1/s1.
What are the key properties of (3aR,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 318.36 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 162591628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).