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

C11H16O5 — CID 57056685

IUPAC[(3aR,4R,5R,6aS)-4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CCO
InChIInChI=1S/C11H16O5/c1-6(13)15-9-5-10-8(4-11(14)16-10)7(9)2-3-12/h7-10,12H,2-5H2,1H3/t7-,8-,9-,10+/m1/s1
InChIKeyDKHPWRXBVAMOIG-KYXWUPHJSA-N
MW228.24 g/mol
LogP0.25
Rot. Bonds3

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

[(3aR,4R,5R,6aS)-4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate (PubChem CID 57056685) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aS)-4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
PubChem CID57056685
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name[(3aR,4R,5R,6aS)-4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CCO
InChIInChI=1S/C11H16O5/c1-6(13)15-9-5-10-8(4-11(14)16-10)7(9)2-3-12/h7-10,12H,2-5H2,1H3/t7-,8-,9-,10+/m1/s1
InChIKeyDKHPWRXBVAMOIG-KYXWUPHJSA-N
XLogP0.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aS)-4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The IUPAC name of [(3aR,4R,5R,6aS)-4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate (CID 57056685) is [(3aR,4R,5R,6aS)-4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate.
What is the SMILES notation for [(3aR,4R,5R,6aS)-4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The canonical SMILES for [(3aR,4R,5R,6aS)-4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate is CC(=O)O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CCO.
What is the InChIKey of [(3aR,4R,5R,6aS)-4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The InChIKey is DKHPWRXBVAMOIG-KYXWUPHJSA-N. The full InChI is InChI=1S/C11H16O5/c1-6(13)15-9-5-10-8(4-11(14)16-10)7(9)2-3-12/h7-10,12H,2-5H2,1H3/t7-,8-,9-,10+/m1/s1.
What are the key properties of [(3aR,4R,5R,6aS)-4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
[(3aR,4R,5R,6aS)-4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate has a molecular weight of 228.24 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6aS)-4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate is sourced from PubChem (CID 57056685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).