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

C11H16O5 — CID 11183771

IUPAC[(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
SMILESCOC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(C)=O
InChIInChI=1S/C11H16O5/c1-6(12)15-10-4-9-7(3-11(13)16-9)8(10)5-14-2/h7-10H,3-5H2,1-2H3/t7-,8-,9+,10-/m1/s1
InChIKeyPMXCABOKYNXFFJ-DOLQZWNJSA-N
MW228.24 g/mol
LogP0.52
Rot. Bonds3

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

[(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate (PubChem CID 11183771) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is [(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
PubChem CID11183771
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name[(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
SMILESCOC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(C)=O
InChIInChI=1S/C11H16O5/c1-6(12)15-10-4-9-7(3-11(13)16-9)8(10)5-14-2/h7-10H,3-5H2,1-2H3/t7-,8-,9+,10-/m1/s1
InChIKeyPMXCABOKYNXFFJ-DOLQZWNJSA-N
XLogP0.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The IUPAC name of [(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate (CID 11183771) is [(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate.
What is the SMILES notation for [(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The canonical SMILES for [(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate is COC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(C)=O.
What is the InChIKey of [(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The InChIKey is PMXCABOKYNXFFJ-DOLQZWNJSA-N. The full InChI is InChI=1S/C11H16O5/c1-6(12)15-10-4-9-7(3-11(13)16-9)8(10)5-14-2/h7-10H,3-5H2,1-2H3/t7-,8-,9+,10-/m1/s1.
What are the key properties of [(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
[(3aR,4S,5R,6aS)-4-(methoxymethyl)-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 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate is sourced from PubChem (CID 11183771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).