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

C10H14O5 — CID 10910884

IUPAC[(3aR,4S,5R,6aS)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O
InChIInChI=1S/C10H14O5/c1-5(11)14-4-7-6-2-10(13)15-9(6)3-8(7)12/h6-9,12H,2-4H2,1H3/t6-,7-,8-,9+/m1/s1
InChIKeyXTQFFVIVPYXWKF-BGZDPUMWSA-N
MW214.22 g/mol
LogP-0.14
Rot. Bonds2

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

[(3aR,4S,5R,6aS)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate (PubChem CID 10910884) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is [(3aR,4S,5R,6aS)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4S,5R,6aS)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
PubChem CID10910884
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name[(3aR,4S,5R,6aS)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O
InChIInChI=1S/C10H14O5/c1-5(11)14-4-7-6-2-10(13)15-9(6)3-8(7)12/h6-9,12H,2-4H2,1H3/t6-,7-,8-,9+/m1/s1
InChIKeyXTQFFVIVPYXWKF-BGZDPUMWSA-N
XLogP-0.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5R,6aS)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate?
The IUPAC name of [(3aR,4S,5R,6aS)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate (CID 10910884) is [(3aR,4S,5R,6aS)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate.
What is the SMILES notation for [(3aR,4S,5R,6aS)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate?
The canonical SMILES for [(3aR,4S,5R,6aS)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate is CC(=O)OC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O.
What is the InChIKey of [(3aR,4S,5R,6aS)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate?
The InChIKey is XTQFFVIVPYXWKF-BGZDPUMWSA-N. The full InChI is InChI=1S/C10H14O5/c1-5(11)14-4-7-6-2-10(13)15-9(6)3-8(7)12/h6-9,12H,2-4H2,1H3/t6-,7-,8-,9+/m1/s1.
What are the key properties of [(3aR,4S,5R,6aS)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate?
[(3aR,4S,5R,6aS)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate has a molecular weight of 214.22 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5R,6aS)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate is sourced from PubChem (CID 10910884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).