(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanoate

C9H14O5 — CID 13072429

IUPAC(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanoate
SMILESCCC(=O)OC1COC2C(O)COC12
InChIInChI=1S/C9H14O5/c1-2-7(11)14-6-4-13-8-5(10)3-12-9(6)8/h5-6,8-10H,2-4H2,1H3
InChIKeyAYFIIPKOTWMNAN-UHFFFAOYSA-N
MW202.21 g/mol
LogP-0.53
Rot. Bonds2

About (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanoate

(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanoate (PubChem CID 13072429) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanoate.

Molecular Properties

Compound Name(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanoate
PubChem CID13072429
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanoate
SMILESCCC(=O)OC1COC2C(O)COC12
InChIInChI=1S/C9H14O5/c1-2-7(11)14-6-4-13-8-5(10)3-12-9(6)8/h5-6,8-10H,2-4H2,1H3
InChIKeyAYFIIPKOTWMNAN-UHFFFAOYSA-N
XLogP-0.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanoate?
The IUPAC name of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanoate (CID 13072429) is (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanoate.
What is the SMILES notation for (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanoate?
The canonical SMILES for (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanoate is CCC(=O)OC1COC2C(O)COC12.
What is the InChIKey of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanoate?
The InChIKey is AYFIIPKOTWMNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-2-7(11)14-6-4-13-8-5(10)3-12-9(6)8/h5-6,8-10H,2-4H2,1H3.
What are the key properties of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanoate?
(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanoate has a molecular weight of 202.21 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanoate is sourced from PubChem (CID 13072429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).