4-[[(3S,3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]oxy]-4-oxobutanoic acid

C10H14O6 — CID 129288700

IUPAC4-[[(3S,3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)O[C@@H]1CO[C@@H]2COC[C@@H]21
InChIInChI=1S/C10H14O6/c11-9(12)1-2-10(13)16-8-5-15-7-4-14-3-6(7)8/h6-8H,1-5H2,(H,11,12)/t6-,7+,8+/m0/s1
InChIKeyYOMOQQYTLXQBTE-XLPZGREQSA-N
MW230.22 g/mol
LogP-0.19
Rot. Bonds4

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

4-[[(3S,3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 129288700) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-[[(3S,3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3S,3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]oxy]-4-oxobutanoic acid
PubChem CID129288700
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name4-[[(3S,3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)O[C@@H]1CO[C@@H]2COC[C@@H]21
InChIInChI=1S/C10H14O6/c11-9(12)1-2-10(13)16-8-5-15-7-4-14-3-6(7)8/h6-8H,1-5H2,(H,11,12)/t6-,7+,8+/m0/s1
InChIKeyYOMOQQYTLXQBTE-XLPZGREQSA-N
XLogP-0.19
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3S,3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]oxy]-4-oxobutanoic acid (CID 129288700) is 4-[[(3S,3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3S,3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3S,3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]oxy]-4-oxobutanoic acid is O=C(O)CCC(=O)O[C@@H]1CO[C@@H]2COC[C@@H]21.
What is the InChIKey of 4-[[(3S,3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]oxy]-4-oxobutanoic acid?
The InChIKey is YOMOQQYTLXQBTE-XLPZGREQSA-N. The full InChI is InChI=1S/C10H14O6/c11-9(12)1-2-10(13)16-8-5-15-7-4-14-3-6(7)8/h6-8H,1-5H2,(H,11,12)/t6-,7+,8+/m0/s1.
What are the key properties of 4-[[(3S,3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]oxy]-4-oxobutanoic acid?
4-[[(3S,3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 230.22 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 129288700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).