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

C20H30F2O5 — CID 22842859

IUPAC(3aR,4R,5R,6aS)-4-(4,4-difluoro-5-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC(=O)C(F)(F)CCC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C20H30F2O5/c1-2-6-17(23)20(21,22)9-5-7-13-14-11-18(24)26-16(14)12-15(13)27-19-8-3-4-10-25-19/h13-16,19H,2-12H2,1H3/t13-,14-,15-,16+,19?/m1/s1
InChIKeyFTCKOEKJNDVBJD-MUNZXYLSSA-N
MW388.45 g/mol
LogP4.02
Rot. Bonds9

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

(3aR,4R,5R,6aS)-4-(4,4-difluoro-5-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 22842859) has the molecular formula C20H30F2O5 and a molecular weight of 388.45 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(4,4-difluoro-5-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-5-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID22842859
Molecular FormulaC20H30F2O5
Molecular Weight388.45 g/mol
Exact Mass388.21
IUPAC Name(3aR,4R,5R,6aS)-4-(4,4-difluoro-5-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC(=O)C(F)(F)CCC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C20H30F2O5/c1-2-6-17(23)20(21,22)9-5-7-13-14-11-18(24)26-16(14)12-15(13)27-19-8-3-4-10-25-19/h13-16,19H,2-12H2,1H3/t13-,14-,15-,16+,19?/m1/s1
InChIKeyFTCKOEKJNDVBJD-MUNZXYLSSA-N
XLogP4.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,4R,5R,6aS)-4-(4,4-difluoro-5-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-5-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-5-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 22842859) is (3aR,4R,5R,6aS)-4-(4,4-difluoro-5-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-5-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-5-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCC(=O)C(F)(F)CCC[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-5-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is FTCKOEKJNDVBJD-MUNZXYLSSA-N. The full InChI is InChI=1S/C20H30F2O5/c1-2-6-17(23)20(21,22)9-5-7-13-14-11-18(24)26-16(14)12-15(13)27-19-8-3-4-10-25-19/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-5-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-(4,4-difluoro-5-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 388.45 g/mol, XLogP of 4.02, 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-5-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 22842859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).