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

C15H27O7S- — CID 163776541

IUPAC3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonate
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)/p-1/t12-,13+,14?,15?/m1/s1
InChIKeyMKYSVYBPIYIRHN-DNDYEEKYSA-M
MW351.44 g/mol
LogP1.07
Rot. Bonds11

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

3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonate (PubChem CID 163776541) has the molecular formula C15H27O7S- and a molecular weight of 351.44 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-sulfonate.

Molecular Properties

Compound Name3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonate
PubChem CID163776541
Molecular FormulaC15H27O7S-
Molecular Weight351.44 g/mol
Exact Mass351.15
IUPAC Name3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonate
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)/p-1/t12-,13+,14?,15?/m1/s1
InChIKeyMKYSVYBPIYIRHN-DNDYEEKYSA-M
XLogP1.07
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-sulfonate 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-sulfonic acid
CID 163776542
(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
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
silver pentadecane-1-sulfonate
CID 102573896
cesium hexane-1-sulfonate
CID 141317548
silver decane-1-sulfonate
CID 18615614
sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate
CID 153455572
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
sodium dodecane-1-sulfonate
CID 23665726

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-sulfonate?
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-sulfonate (CID 163776541) is 3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonate.
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-sulfonate?
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-sulfonate 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-sulfonate?
The InChIKey is MKYSVYBPIYIRHN-DNDYEEKYSA-M. 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)/p-1/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-sulfonate?
3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonate has a molecular weight of 351.44 g/mol, XLogP of 1.07, 11 rotatable bonds, 0 hydrogen bond donors, and 7 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-sulfonate is sourced from PubChem (CID 163776541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).