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

C12H18O7 — CID 56844036

IUPAC6-[[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C12H18O7/c13-7-5-17-12-8(6-18-11(7)12)19-10(16)4-2-1-3-9(14)15/h7-8,11-13H,1-6H2,(H,14,15)/t7-,8+,11+,12+/m0/s1
InChIKeyOPJJGJSABZUPPN-JTRYMVSWSA-N
MW274.27 g/mol
LogP-0.30
Rot. Bonds6

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

6-[[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-oxohexanoic acid (PubChem CID 56844036) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is 6-[[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-oxohexanoic acid
PubChem CID56844036
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name6-[[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C12H18O7/c13-7-5-17-12-8(6-18-11(7)12)19-10(16)4-2-1-3-9(14)15/h7-8,11-13H,1-6H2,(H,14,15)/t7-,8+,11+,12+/m0/s1
InChIKeyOPJJGJSABZUPPN-JTRYMVSWSA-N
XLogP-0.30
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-oxohexanoic acid?
The IUPAC name of 6-[[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-oxohexanoic acid (CID 56844036) is 6-[[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-oxohexanoic acid is O=C(O)CCCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.
What is the InChIKey of 6-[[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-oxohexanoic acid?
The InChIKey is OPJJGJSABZUPPN-JTRYMVSWSA-N. The full InChI is InChI=1S/C12H18O7/c13-7-5-17-12-8(6-18-11(7)12)19-10(16)4-2-1-3-9(14)15/h7-8,11-13H,1-6H2,(H,14,15)/t7-,8+,11+,12+/m0/s1.
What are the key properties of 6-[[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-oxohexanoic acid?
6-[[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-oxohexanoic acid has a molecular weight of 274.27 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-oxohexanoic acid is sourced from PubChem (CID 56844036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).