[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate

C11H14O5 — CID 144610374

IUPAC[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate
SMILESCC(=O)/C=C\C(=O)O[C@@H]1CO[C@@H]2CCO[C@@H]21
InChIInChI=1S/C11H14O5/c1-7(12)2-3-10(13)16-9-6-15-8-4-5-14-11(8)9/h2-3,8-9,11H,4-6H2,1H3/b3-2-/t8-,9-,11+/m1/s1
InChIKeyRGUPTXRBDNORRR-ZKGAVZJNSA-N
MW226.23 g/mol
LogP0.23
Rot. Bonds3

About [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate

[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate (PubChem CID 144610374) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate.

Molecular Properties

Compound Name[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate
PubChem CID144610374
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate
SMILESCC(=O)/C=C\C(=O)O[C@@H]1CO[C@@H]2CCO[C@@H]21
InChIInChI=1S/C11H14O5/c1-7(12)2-3-10(13)16-9-6-15-8-4-5-14-11(8)9/h2-3,8-9,11H,4-6H2,1H3/b3-2-/t8-,9-,11+/m1/s1
InChIKeyRGUPTXRBDNORRR-ZKGAVZJNSA-N
XLogP0.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate?
The IUPAC name of [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate (CID 144610374) is [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate.
What is the SMILES notation for [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate?
The canonical SMILES for [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate is CC(=O)/C=C\C(=O)O[C@@H]1CO[C@@H]2CCO[C@@H]21.
What is the InChIKey of [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate?
The InChIKey is RGUPTXRBDNORRR-ZKGAVZJNSA-N. The full InChI is InChI=1S/C11H14O5/c1-7(12)2-3-10(13)16-9-6-15-8-4-5-14-11(8)9/h2-3,8-9,11H,4-6H2,1H3/b3-2-/t8-,9-,11+/m1/s1.
What are the key properties of [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate?
[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate has a molecular weight of 226.23 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate is sourced from PubChem (CID 144610374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).