(3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C17H27NO4 — CID 22815878

IUPAC(3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@H](N3CCCCC3)[C@@H](OC3CCCCO3)C[C@H]2O1
InChIInChI=1S/C17H27NO4/c19-15-10-12-13(21-15)11-14(22-16-6-2-5-9-20-16)17(12)18-7-3-1-4-8-18/h12-14,16-17H,1-11H2/t12-,13-,14+,16?,17+/m1/s1
InChIKeyXKTKMHRHGBYRCX-HCDHECQPSA-N
MW309.41 g/mol
LogP2.09
Rot. Bonds3

About (3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 22815878) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID22815878
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@H](N3CCCCC3)[C@@H](OC3CCCCO3)C[C@H]2O1
InChIInChI=1S/C17H27NO4/c19-15-10-12-13(21-15)11-14(22-16-6-2-5-9-20-16)17(12)18-7-3-1-4-8-18/h12-14,16-17H,1-11H2/t12-,13-,14+,16?,17+/m1/s1
InChIKeyXKTKMHRHGBYRCX-HCDHECQPSA-N
XLogP2.09
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

(3aR,5S,6aS)-4-morpholin-4-yl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70579357
(3aR,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67875628
(3aR,5R,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 73357579
(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-morpholin-4-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22815893
4-[3-(2,3-dihydro-1H-inden-2-yl)-3-(oxan-2-yloxy)propyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 86751746
(3aS,4S,5R,6aR)-4-[(E)-4-(4-methoxyphenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67931768
(3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70460003
(3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70358135
(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
(3aS,4R,5R,6aR)-5-hydroxy-4-morpholin-4-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22815895
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 86332214
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 71463687

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 22815878) is (3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@H]2[C@H](N3CCCCC3)[C@@H](OC3CCCCO3)C[C@H]2O1.
What is the InChIKey of (3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is XKTKMHRHGBYRCX-HCDHECQPSA-N. The full InChI is InChI=1S/C17H27NO4/c19-15-10-12-13(21-15)11-14(22-16-6-2-5-9-20-16)17(12)18-7-3-1-4-8-18/h12-14,16-17H,1-11H2/t12-,13-,14+,16?,17+/m1/s1.
What are the key properties of (3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 309.41 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 22815878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).