[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2Z)-4-hydroxypenta-2,4-dienoate

C11H14O6 — CID 122693363

IUPAC[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2Z)-4-hydroxypenta-2,4-dienoate
SMILESC=C(O)/C=C\C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C11H14O6/c1-6(12)2-3-9(14)17-8-5-16-10-7(13)4-15-11(8)10/h2-3,7-8,10-13H,1,4-5H2/b3-2-/t7-,8-,10-,11-/m1/s1
InChIKeyPBKMUQDIAZEGTH-AURSKHKXSA-N
MW242.23 g/mol
LogP-0.32
Rot. Bonds3

About [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2Z)-4-hydroxypenta-2,4-dienoate

[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2Z)-4-hydroxypenta-2,4-dienoate (PubChem CID 122693363) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2Z)-4-hydroxypenta-2,4-dienoate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2Z)-4-hydroxypenta-2,4-dienoate
PubChem CID122693363
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2Z)-4-hydroxypenta-2,4-dienoate
SMILESC=C(O)/C=C\C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C11H14O6/c1-6(12)2-3-9(14)17-8-5-16-10-7(13)4-15-11(8)10/h2-3,7-8,10-13H,1,4-5H2/b3-2-/t7-,8-,10-,11-/m1/s1
InChIKeyPBKMUQDIAZEGTH-AURSKHKXSA-N
XLogP-0.32
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2Z)-4-hydroxypenta-2,4-dienoate?
The IUPAC name of [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2Z)-4-hydroxypenta-2,4-dienoate (CID 122693363) is [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2Z)-4-hydroxypenta-2,4-dienoate.
What is the SMILES notation for [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2Z)-4-hydroxypenta-2,4-dienoate?
The canonical SMILES for [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2Z)-4-hydroxypenta-2,4-dienoate is C=C(O)/C=C\C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O.
What is the InChIKey of [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2Z)-4-hydroxypenta-2,4-dienoate?
The InChIKey is PBKMUQDIAZEGTH-AURSKHKXSA-N. The full InChI is InChI=1S/C11H14O6/c1-6(12)2-3-9(14)17-8-5-16-10-7(13)4-15-11(8)10/h2-3,7-8,10-13H,1,4-5H2/b3-2-/t7-,8-,10-,11-/m1/s1.
What are the key properties of [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2Z)-4-hydroxypenta-2,4-dienoate?
[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2Z)-4-hydroxypenta-2,4-dienoate has a molecular weight of 242.23 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2Z)-4-hydroxypenta-2,4-dienoate is sourced from PubChem (CID 122693363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).