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

C10H16O5 — CID 11344953

IUPAC[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] butanoate
SMILESCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C10H16O5/c1-2-3-8(12)15-7-5-14-9-6(11)4-13-10(7)9/h6-7,9-11H,2-5H2,1H3/t6-,7+,9-,10-/m1/s1
InChIKeyIJEFSNISNQFLNH-BKFJMODKSA-N
MW216.23 g/mol
LogP-0.14
Rot. Bonds3

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

[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] butanoate (PubChem CID 11344953) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] butanoate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] butanoate
PubChem CID11344953
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] butanoate
SMILESCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C10H16O5/c1-2-3-8(12)15-7-5-14-9-6(11)4-13-10(7)9/h6-7,9-11H,2-5H2,1H3/t6-,7+,9-,10-/m1/s1
InChIKeyIJEFSNISNQFLNH-BKFJMODKSA-N
XLogP-0.14
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] butanoate?
The IUPAC name of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] butanoate (CID 11344953) is [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] butanoate.
What is the SMILES notation for [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] butanoate?
The canonical SMILES for [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] butanoate is CCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O.
What is the InChIKey of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] butanoate?
The InChIKey is IJEFSNISNQFLNH-BKFJMODKSA-N. The full InChI is InChI=1S/C10H16O5/c1-2-3-8(12)15-7-5-14-9-6(11)4-13-10(7)9/h6-7,9-11H,2-5H2,1H3/t6-,7+,9-,10-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] butanoate?
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] butanoate has a molecular weight of 216.23 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] butanoate is sourced from PubChem (CID 11344953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).