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

C17H27NO5 — CID 22822530

IUPAC(3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-(1,4-oxazepan-4-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@H](N3CCCOCC3)[C@@H](OC3CCCCO3)C[C@H]2O1
InChIInChI=1S/C17H27NO5/c19-15-10-12-13(22-15)11-14(23-16-4-1-2-8-21-16)17(12)18-5-3-7-20-9-6-18/h12-14,16-17H,1-11H2/t12-,13-,14+,16?,17+/m1/s1
InChIKeyOYJPZUPRXYTMRP-HCDHECQPSA-N
MW325.41 g/mol
LogP1.32
Rot. Bonds3

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

(3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-(1,4-oxazepan-4-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 22822530) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-(1,4-oxazepan-4-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-(1,4-oxazepan-4-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID22822530
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name(3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-(1,4-oxazepan-4-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@H](N3CCCOCC3)[C@@H](OC3CCCCO3)C[C@H]2O1
InChIInChI=1S/C17H27NO5/c19-15-10-12-13(22-15)11-14(23-16-4-1-2-8-21-16)17(12)18-5-3-7-20-9-6-18/h12-14,16-17H,1-11H2/t12-,13-,14+,16?,17+/m1/s1
InChIKeyOYJPZUPRXYTMRP-HCDHECQPSA-N
XLogP1.32
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-(1,4-oxazepan-4-yl)-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 (3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-(1,4-oxazepan-4-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-(1,4-oxazepan-4-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 22822530) is (3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-(1,4-oxazepan-4-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-(1,4-oxazepan-4-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-(1,4-oxazepan-4-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@H]2[C@H](N3CCCOCC3)[C@@H](OC3CCCCO3)C[C@H]2O1.
What is the InChIKey of (3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-(1,4-oxazepan-4-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is OYJPZUPRXYTMRP-HCDHECQPSA-N. The full InChI is InChI=1S/C17H27NO5/c19-15-10-12-13(22-15)11-14(23-16-4-1-2-8-21-16)17(12)18-5-3-7-20-9-6-18/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-(1,4-oxazepan-4-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-(1,4-oxazepan-4-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 325.41 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-(1,4-oxazepan-4-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 22822530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).