4-[[(3R,3aR,6S,6aR)-3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid

C13H18O8 — CID 118403213

IUPAC4-[[(3R,3aR,6S,6aR)-3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid
SMILESCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CCC(=O)O
InChIInChI=1S/C13H18O8/c1-2-10(16)20-7-5-18-13-8(6-19-12(7)13)21-11(17)4-3-9(14)15/h7-8,12-13H,2-6H2,1H3,(H,14,15)/t7-,8+,12-,13-/m1/s1
InChIKeyUKJBVELKTYMYKP-PTYMLPSESA-N
MW302.28 g/mol
LogP-0.12
Rot. Bonds6

About 4-[[(3R,3aR,6S,6aR)-3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid

4-[[(3R,3aR,6S,6aR)-3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid (PubChem CID 118403213) has the molecular formula C13H18O8 and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-[[(3R,3aR,6S,6aR)-3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3R,3aR,6S,6aR)-3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid
PubChem CID118403213
Molecular FormulaC13H18O8
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name4-[[(3R,3aR,6S,6aR)-3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid
SMILESCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CCC(=O)O
InChIInChI=1S/C13H18O8/c1-2-10(16)20-7-5-18-13-8(6-19-12(7)13)21-11(17)4-3-9(14)15/h7-8,12-13H,2-6H2,1H3,(H,14,15)/t7-,8+,12-,13-/m1/s1
InChIKeyUKJBVELKTYMYKP-PTYMLPSESA-N
XLogP-0.12
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(3R,3aR,6S,6aR)-3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Isosorbide 2-acetate
CID 10856233
1,4:3,6-dianhydro-D-glucitol 2-acetate
CID 114446
(3R,3aR,6S,6aR)-6-Hydroxyhexahydrofuro[3,2-b]furan-3-yl acetate
CID 11095348
(3-Hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 2,2-dimethylpropanoate
CID 494817
Dianhydro-D-glucitol hydrogen adipate
CID 56844036
[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate
CID 90662497
1,6-dianhydro-5-O-(2,2-dimethyl propanoyl)-D-glucitol
CID 365588
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] butanoate
CID 11344953
[(3S,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
CID 13002942
[(3R,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
CID 13002945
(3-Hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanoate
CID 13072429
(3-Hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) butanoate
CID 13072433

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,3aR,6S,6aR)-3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3R,3aR,6S,6aR)-3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid (CID 118403213) is 4-[[(3R,3aR,6S,6aR)-3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3R,3aR,6S,6aR)-3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3R,3aR,6S,6aR)-3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid is CCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(3R,3aR,6S,6aR)-3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid?
The InChIKey is UKJBVELKTYMYKP-PTYMLPSESA-N. The full InChI is InChI=1S/C13H18O8/c1-2-10(16)20-7-5-18-13-8(6-19-12(7)13)21-11(17)4-3-9(14)15/h7-8,12-13H,2-6H2,1H3,(H,14,15)/t7-,8+,12-,13-/m1/s1.
What are the key properties of 4-[[(3R,3aR,6S,6aR)-3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid?
4-[[(3R,3aR,6S,6aR)-3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid has a molecular weight of 302.28 g/mol, XLogP of -0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,3aR,6S,6aR)-3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 118403213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).