[(3R,3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] butanoate

C11H14O4 — CID 131874289

IUPAC[(3R,3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] butanoate
SMILESCCCC(=O)O[C@H]1C(=O)O[C@H]2C=CC[C@H]21
InChIInChI=1S/C11H14O4/c1-2-4-9(12)15-10-7-5-3-6-8(7)14-11(10)13/h3,6-8,10H,2,4-5H2,1H3/t7-,8+,10-/m1/s1
InChIKeyYEZGPJNAYOZCEN-KHQFGBGNSA-N
MW210.23 g/mol
LogP1.20
Rot. Bonds3

About [(3R,3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] butanoate

[(3R,3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] butanoate (PubChem CID 131874289) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is [(3R,3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] butanoate.

Molecular Properties

Compound Name[(3R,3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] butanoate
PubChem CID131874289
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name[(3R,3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] butanoate
SMILESCCCC(=O)O[C@H]1C(=O)O[C@H]2C=CC[C@H]21
InChIInChI=1S/C11H14O4/c1-2-4-9(12)15-10-7-5-3-6-8(7)14-11(10)13/h3,6-8,10H,2,4-5H2,1H3/t7-,8+,10-/m1/s1
InChIKeyYEZGPJNAYOZCEN-KHQFGBGNSA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] butanoate?
The IUPAC name of [(3R,3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] butanoate (CID 131874289) is [(3R,3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] butanoate.
What is the SMILES notation for [(3R,3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] butanoate?
The canonical SMILES for [(3R,3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] butanoate is CCCC(=O)O[C@H]1C(=O)O[C@H]2C=CC[C@H]21.
What is the InChIKey of [(3R,3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] butanoate?
The InChIKey is YEZGPJNAYOZCEN-KHQFGBGNSA-N. The full InChI is InChI=1S/C11H14O4/c1-2-4-9(12)15-10-7-5-3-6-8(7)14-11(10)13/h3,6-8,10H,2,4-5H2,1H3/t7-,8+,10-/m1/s1.
What are the key properties of [(3R,3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] butanoate?
[(3R,3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] butanoate has a molecular weight of 210.23 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] butanoate is sourced from PubChem (CID 131874289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).