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

C12H18O4 — CID 58937640

IUPAC[(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@H]1C(=O)O[C@@H]2CCC[C@H]12
InChIInChI=1S/C12H18O4/c1-3-7(2)11(13)16-10-8-5-4-6-9(8)15-12(10)14/h7-10H,3-6H2,1-2H3/t7?,8-,9+,10-/m0/s1
InChIKeyMFTUFSJPORNRNV-UPBARMNASA-N
MW226.27 g/mol
LogP1.67
Rot. Bonds3

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

[(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2-methylbutanoate (PubChem CID 58937640) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2-methylbutanoate
PubChem CID58937640
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@H]1C(=O)O[C@@H]2CCC[C@H]12
InChIInChI=1S/C12H18O4/c1-3-7(2)11(13)16-10-8-5-4-6-9(8)15-12(10)14/h7-10H,3-6H2,1-2H3/t7?,8-,9+,10-/m0/s1
InChIKeyMFTUFSJPORNRNV-UPBARMNASA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2-methylbutanoate?
The IUPAC name of [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2-methylbutanoate (CID 58937640) is [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2-methylbutanoate.
What is the SMILES notation for [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2-methylbutanoate?
The canonical SMILES for [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2-methylbutanoate is CCC(C)C(=O)O[C@@H]1C(=O)O[C@@H]2CCC[C@H]12.
What is the InChIKey of [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2-methylbutanoate?
The InChIKey is MFTUFSJPORNRNV-UPBARMNASA-N. The full InChI is InChI=1S/C12H18O4/c1-3-7(2)11(13)16-10-8-5-4-6-9(8)15-12(10)14/h7-10H,3-6H2,1-2H3/t7?,8-,9+,10-/m0/s1.
What are the key properties of [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2-methylbutanoate?
[(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2-methylbutanoate has a molecular weight of 226.27 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2-methylbutanoate is sourced from PubChem (CID 58937640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).