[(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid

C11H22O8S — CID 89269267

IUPAC[(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid
SMILESCCC(C)CO[C@H]1OC(CS(=O)(=O)O)[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/C11H22O8S/c1-3-6(2)4-18-11-10(14)9(13)8(12)7(19-11)5-20(15,16)17/h6-14H,3-5H2,1-2H3,(H,15,16,17)/t6?,7?,8-,9-,10?,11+/m1/s1
InChIKeyORJJWJKVPZVGHQ-VQANUAEVSA-N
MW314.36 g/mol
LogP-1.26
Rot. Bonds6

About [(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid

[(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid (PubChem CID 89269267) has the molecular formula C11H22O8S and a molecular weight of 314.36 g/mol. Its IUPAC name is [(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid
PubChem CID89269267
Molecular FormulaC11H22O8S
Molecular Weight314.36 g/mol
Exact Mass314.10
IUPAC Name[(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid
SMILESCCC(C)CO[C@H]1OC(CS(=O)(=O)O)[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/C11H22O8S/c1-3-6(2)4-18-11-10(14)9(13)8(12)7(19-11)5-20(15,16)17/h6-14H,3-5H2,1-2H3,(H,15,16,17)/t6?,7?,8-,9-,10?,11+/m1/s1
InChIKeyORJJWJKVPZVGHQ-VQANUAEVSA-N
XLogP-1.26
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid
CID 171369513
[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid
CID 127048443
[(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 46905180
[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxy-3-icosanoyloxypropoxy)oxan-2-yl]methanesulfonic acid
CID 25235494
[(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 102201401
[(2S,3S,4S,5R,6R)-6-[(2S)-2-acetyloxy-3-formyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 155817580
[(2S,3S,4S,5R,6S)-6-(3-(18F)fluoro-2-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 46850733
[3,4,5-trihydroxy-6-(2-icosanoyloxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid
CID 133041668
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentacosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134729884
[(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134769545
[(2S,3S,6S)-6-[(2S)-3-heptadecanoyloxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134721590
[(2S,3S,6S)-6-[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134742011

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid?
The IUPAC name of [(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid (CID 89269267) is [(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid?
The canonical SMILES for [(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid is CCC(C)CO[C@H]1OC(CS(=O)(=O)O)[C@@H](O)[C@@H](O)C1O.
What is the InChIKey of [(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid?
The InChIKey is ORJJWJKVPZVGHQ-VQANUAEVSA-N. The full InChI is InChI=1S/C11H22O8S/c1-3-6(2)4-18-11-10(14)9(13)8(12)7(19-11)5-20(15,16)17/h6-14H,3-5H2,1-2H3,(H,15,16,17)/t6?,7?,8-,9-,10?,11+/m1/s1.
What are the key properties of [(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid?
[(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid has a molecular weight of 314.36 g/mol, XLogP of -1.26, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 89269267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).