[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hex-5-enoate

C12H18O5 — CID 59509518

IUPAC[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hex-5-enoate
SMILESC=CCCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C12H18O5/c1-2-3-4-5-10(14)17-9-7-16-11-8(13)6-15-12(9)11/h2,8-9,11-13H,1,3-7H2/t8-,9-,11-,12-/m1/s1
InChIKeyDZALPUURJGQZKG-CNVPUSNMSA-N
MW242.27 g/mol
LogP0.41
Rot. Bonds5

About [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hex-5-enoate

[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hex-5-enoate (PubChem CID 59509518) has the molecular formula C12H18O5 and a molecular weight of 242.27 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] hex-5-enoate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hex-5-enoate
PubChem CID59509518
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hex-5-enoate
SMILESC=CCCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C12H18O5/c1-2-3-4-5-10(14)17-9-7-16-11-8(13)6-15-12(9)11/h2,8-9,11-13H,1,3-7H2/t8-,9-,11-,12-/m1/s1
InChIKeyDZALPUURJGQZKG-CNVPUSNMSA-N
XLogP0.41
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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] hex-5-enoate?
The IUPAC name of [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hex-5-enoate (CID 59509518) is [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hex-5-enoate.
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] hex-5-enoate?
The canonical SMILES for [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hex-5-enoate is C=CCCCC(=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] hex-5-enoate?
The InChIKey is DZALPUURJGQZKG-CNVPUSNMSA-N. The full InChI is InChI=1S/C12H18O5/c1-2-3-4-5-10(14)17-9-7-16-11-8(13)6-15-12(9)11/h2,8-9,11-13H,1,3-7H2/t8-,9-,11-,12-/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] hex-5-enoate?
[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hex-5-enoate has a molecular weight of 242.27 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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] hex-5-enoate is sourced from PubChem (CID 59509518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).