3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid

C15H28O7S — CID 163776542

IUPAC3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid
SMILESCCCCCCO[C@@H]1COC2C1OC[C@@H]2OCCCS(=O)(=O)O
InChIInChI=1S/C15H28O7S/c1-2-3-4-5-7-19-12-10-21-15-13(11-22-14(12)15)20-8-6-9-23(16,17)18/h12-15H,2-11H2,1H3,(H,16,17,18)/t12-,13+,14?,15?/m1/s1
InChIKeyMKYSVYBPIYIRHN-DNDYEEKYSA-N
MW352.45 g/mol
LogP1.41
Rot. Bonds11

About 3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid

3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid (PubChem CID 163776542) has the molecular formula C15H28O7S and a molecular weight of 352.45 g/mol. Its IUPAC name is 3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid
PubChem CID163776542
Molecular FormulaC15H28O7S
Molecular Weight352.45 g/mol
Exact Mass352.16
IUPAC Name3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid
SMILESCCCCCCO[C@@H]1COC2C1OC[C@@H]2OCCCS(=O)(=O)O
InChIInChI=1S/C15H28O7S/c1-2-3-4-5-7-19-12-10-21-15-13(11-22-14(12)15)20-8-6-9-23(16,17)18/h12-15H,2-11H2,1H3,(H,16,17,18)/t12-,13+,14?,15?/m1/s1
InChIKeyMKYSVYBPIYIRHN-DNDYEEKYSA-N
XLogP1.41
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonate
CID 163776541
(3S,3aR,6R,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3R,3aR,6S,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 157491589
(3S,6R)-6-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 102301263
[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate
CID 143843117
3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 59638865
decane-1-sulfonic acid
CID 157391186
1-[3-[[(3S,3aS,6R,6aS)-6-[3-[bis(2-hydroxydodecyl)amino]propoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol
CID 172638482
decane-1-sulfonic acid;decyl hydrogen sulfate
CID 160659101
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
CID 87263567
CID 87263567
copper;dodecane-1-sulfonic acid
CID 87837218

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid?
The IUPAC name of 3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid (CID 163776542) is 3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid is CCCCCCO[C@@H]1COC2C1OC[C@@H]2OCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid?
The InChIKey is MKYSVYBPIYIRHN-DNDYEEKYSA-N. The full InChI is InChI=1S/C15H28O7S/c1-2-3-4-5-7-19-12-10-21-15-13(11-22-14(12)15)20-8-6-9-23(16,17)18/h12-15H,2-11H2,1H3,(H,16,17,18)/t12-,13+,14?,15?/m1/s1.
What are the key properties of 3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid?
3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid has a molecular weight of 352.45 g/mol, XLogP of 1.41, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid is sourced from PubChem (CID 163776542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).