[(3R,3aS,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] acetate

C9H14O4 — CID 53465924

IUPAC[(3R,3aS,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@@H]2C[C@H](O)C[C@H]12
InChIInChI=1S/C9H14O4/c1-5(10)13-9-4-12-8-3-6(11)2-7(8)9/h6-9,11H,2-4H2,1H3/t6-,7+,8-,9+/m1/s1
InChIKeyVSTZFNQGSGGMNT-XAVMHZPKSA-N
MW186.21 g/mol
LogP0.09
Rot. Bonds1

About [(3R,3aS,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] acetate

[(3R,3aS,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] acetate (PubChem CID 53465924) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is [(3R,3aS,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,3aS,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] acetate
PubChem CID53465924
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name[(3R,3aS,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@@H]2C[C@H](O)C[C@H]12
InChIInChI=1S/C9H14O4/c1-5(10)13-9-4-12-8-3-6(11)2-7(8)9/h6-9,11H,2-4H2,1H3/t6-,7+,8-,9+/m1/s1
InChIKeyVSTZFNQGSGGMNT-XAVMHZPKSA-N
XLogP0.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] acetate?
The IUPAC name of [(3R,3aS,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] acetate (CID 53465924) is [(3R,3aS,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] acetate.
What is the SMILES notation for [(3R,3aS,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] acetate?
The canonical SMILES for [(3R,3aS,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] acetate is CC(=O)O[C@H]1CO[C@@H]2C[C@H](O)C[C@H]12.
What is the InChIKey of [(3R,3aS,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] acetate?
The InChIKey is VSTZFNQGSGGMNT-XAVMHZPKSA-N. The full InChI is InChI=1S/C9H14O4/c1-5(10)13-9-4-12-8-3-6(11)2-7(8)9/h6-9,11H,2-4H2,1H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of [(3R,3aS,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] acetate?
[(3R,3aS,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] acetate has a molecular weight of 186.21 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] acetate is sourced from PubChem (CID 53465924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).