(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one

C20H30F2O5 — CID 15222216

IUPAC(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C(=O)CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=O)O2)OC3CCCCO3)(F)F
InChIInChI=1S/C20H30F2O5/c1-2-3-9-20(21,22)17(23)8-7-13-14-11-18(24)26-16(14)12-15(13)27-19-6-4-5-10-25-19/h13-16,19H,2-12H2,1H3/t13-,14-,15-,16+,19?/m1/s1
InChIKeyUEJICTILJZKHQY-MUNZXYLSSA-N
MW388.40 g/mol
LogP3.80
Rot. Bonds9

About (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one (PubChem CID 15222216) has the molecular formula C20H30F2O5 and a molecular weight of 388.40 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(4,4-difluoro-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-3-oxooctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one
PubChem CID15222216
Molecular FormulaC20H30F2O5
Molecular Weight388.40 g/mol
Exact Mass388.21
IUPAC Name(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C(=O)CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=O)O2)OC3CCCCO3)(F)F
InChIInChI=1S/C20H30F2O5/c1-2-3-9-20(21,22)17(23)8-7-13-14-11-18(24)26-16(14)12-15(13)27-19-6-4-5-10-25-19/h13-16,19H,2-12H2,1H3/t13-,14-,15-,16+,19?/m1/s1
InChIKeyUEJICTILJZKHQY-MUNZXYLSSA-N
XLogP3.80
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity538

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one with MolForge

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Related Compounds

(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 15337130
1-[(3aR,4R,5R,6aS)-2-hydroxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one
CID 134990764
(3aR, 4R, 5R, 6aS)-4-[(3R)-3-Cyclohexyl-3-(tetrahydropyran-2-yloxy)propyl]-hexahydro-5-(tetrahydropyran-2-yloxy)-2H-cyclopenta[b]furan-2-one
CID 12070866
(1R,2R,6S,8R)-10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one
CID 9948274
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-((tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 12770849
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 15222225
methyl 5(RS)-fluoro-7-{(1R,2R,3R,5S)-2-[3-oxo-octyl]-3,5-bistetrahydropyranyloxycyclopentyl]-6-oxoheptanoate
CID 15224615
(3aR,4R,5R,6aS)-4-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18652544
(1S,5R,6R,7R)-6-(4,4-difluoro-5-oxo-octyl)-7-tetrahydropyranyloxy-2-oxabicyclo[3.3.0]octan-3-one
CID 22842859
(1S,5R,6R,7R)-6-(4,4-difluoro-5(RS)-hydroxyoctyl}-7-tetrahydropyranyloxy-2-oxabicyclo-[3.3.0]-octan-3-one
CID 22842860
(1S,5R,6R,7R)-6-{(E)-4,4-difluoro-5-oxo-2-octenyl}-7-tetrahydropyranyloxy-2-oxabicyclo[3.3.0]octan-3-one
CID 22842862
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22884806

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one (CID 15222216) is (3aR,4R,5R,6aS)-4-(4,4-difluoro-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-3-oxooctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one is CCCCC(C(=O)CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=O)O2)OC3CCCCO3)(F)F.
What is the InChIKey of (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one?
The InChIKey is UEJICTILJZKHQY-MUNZXYLSSA-N. The full InChI is InChI=1S/C20H30F2O5/c1-2-3-9-20(21,22)17(23)8-7-13-14-11-18(24)26-16(14)12-15(13)27-19-6-4-5-10-25-19/h13-16,19H,2-12H2,1H3/t13-,14-,15-,16+,19?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one has a molecular weight of 388.40 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 15222216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).