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

C14H18O10 — CID 90139075

IUPAC4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCC(=O)O
InChIInChI=1S/C14H18O10/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/h7-8,13-14H,1-6H2,(H,15,16)(H,17,18)/t7-,8+,13-,14-/m1/s1
InChIKeyVIFYVWDMLYIMKF-QYOFDKIESA-N
MW346.29 g/mol
LogP-0.66
Rot. Bonds8

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

4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 90139075) has the molecular formula C14H18O10 and a molecular weight of 346.29 g/mol. Its IUPAC name is 4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
PubChem CID90139075
Molecular FormulaC14H18O10
Molecular Weight346.29 g/mol
Exact Mass346.09
IUPAC Name4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCC(=O)O
InChIInChI=1S/C14H18O10/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/h7-8,13-14H,1-6H2,(H,15,16)(H,17,18)/t7-,8+,13-,14-/m1/s1
InChIKeyVIFYVWDMLYIMKF-QYOFDKIESA-N
XLogP-0.66
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

Dianhydro-D-glucitol hydrogen adipate
CID 56844036
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] butanoate
CID 11344953
(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
(3-Hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 13072435
4-[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]-4-oxobutanoic acid
CID 22863388
[(3S,3aR,6R,6aR)-6-butanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate
CID 53784655
4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid
CID 54319258
4-oxo-4-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid
CID 57096525
4-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 57626193
4-[[(3R,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 59178157
4-[[(3S,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 59178217

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid (CID 90139075) is 4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid is O=C(O)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-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid?
The InChIKey is VIFYVWDMLYIMKF-QYOFDKIESA-N. The full InChI is InChI=1S/C14H18O10/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/h7-8,13-14H,1-6H2,(H,15,16)(H,17,18)/t7-,8+,13-,14-/m1/s1.
What are the key properties of 4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid?
4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 346.29 g/mol, XLogP of -0.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 90139075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).