4-[[6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-hydroxybutanoic acid

C14H20O10 — CID 123273312

IUPAC4-[[6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-hydroxybutanoic acid
SMILESO=C(O)CCC(=O)OC1COC2C(OC(O)CCC(=O)O)COC12
InChIInChI=1S/C14H20O10/c15-9(16)1-3-11(19)23-7-5-21-14-8(6-22-13(7)14)24-12(20)4-2-10(17)18/h7-8,11,13-14,19H,1-6H2,(H,15,16)(H,17,18)
InChIKeyAQUUVDADYQCQSL-UHFFFAOYSA-N
MW348.30 g/mol
LogP-0.87
Rot. Bonds9

About 4-[[6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-hydroxybutanoic acid

4-[[6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-hydroxybutanoic acid (PubChem CID 123273312) has the molecular formula C14H20O10 and a molecular weight of 348.30 g/mol. Its IUPAC name is 4-[[6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-hydroxybutanoic acid
PubChem CID123273312
Molecular FormulaC14H20O10
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Name4-[[6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-hydroxybutanoic acid
SMILESO=C(O)CCC(=O)OC1COC2C(OC(O)CCC(=O)O)COC12
InChIInChI=1S/C14H20O10/c15-9(16)1-3-11(19)23-7-5-21-14-8(6-22-13(7)14)24-12(20)4-2-10(17)18/h7-8,11,13-14,19H,1-6H2,(H,15,16)(H,17,18)
InChIKeyAQUUVDADYQCQSL-UHFFFAOYSA-N
XLogP-0.87
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-hydroxybutanoic acid?
The IUPAC name of 4-[[6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-hydroxybutanoic acid (CID 123273312) is 4-[[6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-hydroxybutanoic acid.
What is the SMILES notation for 4-[[6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-hydroxybutanoic acid?
The canonical SMILES for 4-[[6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-hydroxybutanoic acid is O=C(O)CCC(=O)OC1COC2C(OC(O)CCC(=O)O)COC12.
What is the InChIKey of 4-[[6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-hydroxybutanoic acid?
The InChIKey is AQUUVDADYQCQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O10/c15-9(16)1-3-11(19)23-7-5-21-14-8(6-22-13(7)14)24-12(20)4-2-10(17)18/h7-8,11,13-14,19H,1-6H2,(H,15,16)(H,17,18).
What are the key properties of 4-[[6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-hydroxybutanoic acid?
4-[[6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-hydroxybutanoic acid has a molecular weight of 348.30 g/mol, XLogP of -0.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-hydroxybutanoic acid is sourced from PubChem (CID 123273312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).