(3aS,5S,5'S,6aS)-5'-(2-hydroxyethyl)spiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one

C11H16O5 — CID 139591232

IUPAC(3aS,5S,5'S,6aS)-5'-(2-hydroxyethyl)spiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one
SMILESO=C1C[C@@H]2O[C@@]3(CC[C@@H](CCO)O3)C[C@@H]2O1
InChIInChI=1S/C11H16O5/c12-4-2-7-1-3-11(15-7)6-9-8(16-11)5-10(13)14-9/h7-9,12H,1-6H2/t7-,8-,9-,11-/m0/s1
InChIKeyOFTGDDQXCKMIBF-KBIXCLLPSA-N
MW228.24 g/mol
LogP0.35
Rot. Bonds2

About (3aS,5S,5'S,6aS)-5'-(2-hydroxyethyl)spiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one

(3aS,5S,5'S,6aS)-5'-(2-hydroxyethyl)spiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one (PubChem CID 139591232) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (3aS,5S,5'S,6aS)-5'-(2-hydroxyethyl)spiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3aS,5S,5'S,6aS)-5'-(2-hydroxyethyl)spiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one
PubChem CID139591232
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(3aS,5S,5'S,6aS)-5'-(2-hydroxyethyl)spiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one
SMILESO=C1C[C@@H]2O[C@@]3(CC[C@@H](CCO)O3)C[C@@H]2O1
InChIInChI=1S/C11H16O5/c12-4-2-7-1-3-11(15-7)6-9-8(16-11)5-10(13)14-9/h7-9,12H,1-6H2/t7-,8-,9-,11-/m0/s1
InChIKeyOFTGDDQXCKMIBF-KBIXCLLPSA-N
XLogP0.35
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,5S,5'S,6aS)-5'-(2-hydroxyethyl)spiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,5'S,6aS)-5'-(2-hydroxyethyl)spiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one?
The IUPAC name of (3aS,5S,5'S,6aS)-5'-(2-hydroxyethyl)spiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one (CID 139591232) is (3aS,5S,5'S,6aS)-5'-(2-hydroxyethyl)spiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one.
What is the SMILES notation for (3aS,5S,5'S,6aS)-5'-(2-hydroxyethyl)spiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one?
The canonical SMILES for (3aS,5S,5'S,6aS)-5'-(2-hydroxyethyl)spiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one is O=C1C[C@@H]2O[C@@]3(CC[C@@H](CCO)O3)C[C@@H]2O1.
What is the InChIKey of (3aS,5S,5'S,6aS)-5'-(2-hydroxyethyl)spiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one?
The InChIKey is OFTGDDQXCKMIBF-KBIXCLLPSA-N. The full InChI is InChI=1S/C11H16O5/c12-4-2-7-1-3-11(15-7)6-9-8(16-11)5-10(13)14-9/h7-9,12H,1-6H2/t7-,8-,9-,11-/m0/s1.
What are the key properties of (3aS,5S,5'S,6aS)-5'-(2-hydroxyethyl)spiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one?
(3aS,5S,5'S,6aS)-5'-(2-hydroxyethyl)spiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one has a molecular weight of 228.24 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,5'S,6aS)-5'-(2-hydroxyethyl)spiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one is sourced from PubChem (CID 139591232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).