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

C8H12O5 — CID 10856233

IUPAC[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C8H12O5/c1-4(9)13-6-3-12-7-5(10)2-11-8(6)7/h5-8,10H,2-3H2,1H3/t5-,6+,7-,8-/m1/s1
InChIKeyASUQMWUAFHPXOG-ULAWRXDQSA-N
MW188.18 g/mol
LogP-0.92
Rot. Bonds1

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

[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate (PubChem CID 10856233) has the molecular formula C8H12O5 and a molecular weight of 188.18 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] acetate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
PubChem CID10856233
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C8H12O5/c1-4(9)13-6-3-12-7-5(10)2-11-8(6)7/h5-8,10H,2-3H2,1H3/t5-,6+,7-,8-/m1/s1
InChIKeyASUQMWUAFHPXOG-ULAWRXDQSA-N
XLogP-0.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.92
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] acetate?
The IUPAC name of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate (CID 10856233) is [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate.
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] acetate?
The canonical SMILES for [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate is CC(=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] acetate?
The InChIKey is ASUQMWUAFHPXOG-ULAWRXDQSA-N. The full InChI is InChI=1S/C8H12O5/c1-4(9)13-6-3-12-7-5(10)2-11-8(6)7/h5-8,10H,2-3H2,1H3/t5-,6+,7-,8-/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] acetate?
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate has a molecular weight of 188.18 g/mol, XLogP of -0.92, 1 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] acetate is sourced from PubChem (CID 10856233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).