[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate

C9H18O10S2 — CID 124915579

IUPAC[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate
SMILESCO[C@@H]1O[C@@H](COS(C)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C9H18O10S2/c1-16-9-8(19-21(3,14)15)7(11)6(10)5(18-9)4-17-20(2,12)13/h5-11H,4H2,1-3H3/t5-,6-,7+,8-,9+/m0/s1
InChIKeyORCCABNBLNFISC-VRGHQRLXSA-N
MW350.37 g/mol
LogP-2.60
Rot. Bonds6

About [(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate

[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate (PubChem CID 124915579) has the molecular formula C9H18O10S2 and a molecular weight of 350.37 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate
PubChem CID124915579
Molecular FormulaC9H18O10S2
Molecular Weight350.37 g/mol
Exact Mass350.03
IUPAC Name[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate
SMILESCO[C@@H]1O[C@@H](COS(C)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C9H18O10S2/c1-16-9-8(19-21(3,14)15)7(11)6(10)5(18-9)4-17-20(2,12)13/h5-11H,4H2,1-3H3/t5-,6-,7+,8-,9+/m0/s1
InChIKeyORCCABNBLNFISC-VRGHQRLXSA-N
XLogP-2.60
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 5-2.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl methanesulfonate
CID 101174302
[(2R,3R)-3-[(2R,3R)-3-(methylsulfonyloxymethyl)oxiran-2-yl]oxiran-2-yl]methyl methanesulfonate
CID 146032227
[(2S,3S)-3-[(2S,3S)-3-(methylsulfonyloxymethyl)oxiran-2-yl]oxiran-2-yl]methyl methanesulfonate
CID 135583340
[4-amino-2-methoxy-5-(sulfanylmethyl)oxolan-3-yl] methanesulfonate;hydrochloride
CID 54599532
[(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate
CID 51055912
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate
CID 15714967
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-5,6-dimethoxyoxane-3,4-diol
CID 11117256
disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate
CID 10370866
[(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 174538730
(4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methyl methanesulfonate
CID 166083315
(4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate
CID 20705033

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate (CID 124915579) is [(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate is CO[C@@H]1O[C@@H](COS(C)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1OS(C)(=O)=O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate?
The InChIKey is ORCCABNBLNFISC-VRGHQRLXSA-N. The full InChI is InChI=1S/C9H18O10S2/c1-16-9-8(19-21(3,14)15)7(11)6(10)5(18-9)4-17-20(2,12)13/h5-11H,4H2,1-3H3/t5-,6-,7+,8-,9+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate?
[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate has a molecular weight of 350.37 g/mol, XLogP of -2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 124915579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).