[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] propanoate

C9H14O4 — CID 134958481

IUPAC[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] propanoate
SMILESCCC(=O)O[C@@H]1CO[C@@H]2OCC[C@@H]21
InChIInChI=1S/C9H14O4/c1-2-8(10)13-7-5-12-9-6(7)3-4-11-9/h6-7,9H,2-5H2,1H3/t6-,7-,9+/m1/s1
InChIKeyUJDCXVBLVPOJBL-BHNWBGBOSA-N
MW186.21 g/mol
LogP0.70
Rot. Bonds2

About [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] propanoate

[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] propanoate (PubChem CID 134958481) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] propanoate.

Molecular Properties

Compound Name[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] propanoate
PubChem CID134958481
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] propanoate
SMILESCCC(=O)O[C@@H]1CO[C@@H]2OCC[C@@H]21
InChIInChI=1S/C9H14O4/c1-2-8(10)13-7-5-12-9-6(7)3-4-11-9/h6-7,9H,2-5H2,1H3/t6-,7-,9+/m1/s1
InChIKeyUJDCXVBLVPOJBL-BHNWBGBOSA-N
XLogP0.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] propanoate?
The IUPAC name of [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] propanoate (CID 134958481) is [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] propanoate.
What is the SMILES notation for [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] propanoate?
The canonical SMILES for [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] propanoate is CCC(=O)O[C@@H]1CO[C@@H]2OCC[C@@H]21.
What is the InChIKey of [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] propanoate?
The InChIKey is UJDCXVBLVPOJBL-BHNWBGBOSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-8(10)13-7-5-12-9-6(7)3-4-11-9/h6-7,9H,2-5H2,1H3/t6-,7-,9+/m1/s1.
What are the key properties of [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] propanoate?
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] propanoate has a molecular weight of 186.21 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] propanoate is sourced from PubChem (CID 134958481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).