2-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde

C14H20O5 — CID 22857314

IUPAC2-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde
SMILESO=CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C14H20O5/c15-5-4-9-10-7-13(16)18-12(10)8-11(9)19-14-3-1-2-6-17-14/h5,9-12,14H,1-4,6-8H2/t9-,10-,11-,12+,14?/m1/s1
InChIKeyZURUGKARGXTWLT-USYLUROPSA-N
MW268.31 g/mol
LogP1.44
Rot. Bonds4

About 2-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde

2-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde (PubChem CID 22857314) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde
PubChem CID22857314
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name2-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde
SMILESO=CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C14H20O5/c15-5-4-9-10-7-13(16)18-12(10)8-11(9)19-14-3-1-2-6-17-14/h5,9-12,14H,1-4,6-8H2/t9-,10-,11-,12+,14?/m1/s1
InChIKeyZURUGKARGXTWLT-USYLUROPSA-N
XLogP1.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde?
The IUPAC name of 2-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde (CID 22857314) is 2-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde is O=CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of 2-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde?
The InChIKey is ZURUGKARGXTWLT-USYLUROPSA-N. The full InChI is InChI=1S/C14H20O5/c15-5-4-9-10-7-13(16)18-12(10)8-11(9)19-14-3-1-2-6-17-14/h5,9-12,14H,1-4,6-8H2/t9-,10-,11-,12+,14?/m1/s1.
What are the key properties of 2-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde?
2-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde has a molecular weight of 268.31 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde is sourced from PubChem (CID 22857314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).