sodium [(3S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate

C10H19NaO8S — CID 118855964

IUPACsodium [(3S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate
SMILESCOC1C(OC)[C@@H](C)C(COS(=O)(=O)[O-])O[C@H]1OC.[Na+]
InChIInChI=1S/C10H20O8S.Na/c1-6-7(5-17-19(11,12)13)18-10(16-4)9(15-3)8(6)14-2;/h6-10H,5H2,1-4H3,(H,11,12,13);/q;+1/p-1/t6-,7?,8?,9?,10+;/m0./s1
InChIKeyJIZSLFVBNIXFPD-VZIZGUTQSA-M
MW322.31 g/mol
LogP-3.50
Rot. Bonds6

About sodium [(3S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate

sodium [(3S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate (PubChem CID 118855964) has the molecular formula C10H19NaO8S and a molecular weight of 322.31 g/mol. Its IUPAC name is sodium [(3S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate.

Molecular Properties

Compound Namesodium [(3S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate
PubChem CID118855964
Molecular FormulaC10H19NaO8S
Molecular Weight322.31 g/mol
Exact Mass322.07
IUPAC Namesodium [(3S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate
SMILESCOC1C(OC)[C@@H](C)C(COS(=O)(=O)[O-])O[C@H]1OC.[Na+]
InChIInChI=1S/C10H20O8S.Na/c1-6-7(5-17-19(11,12)13)18-10(16-4)9(15-3)8(6)14-2;/h6-10H,5H2,1-4H3,(H,11,12,13);/q;+1/p-1/t6-,7?,8?,9?,10+;/m0./s1
InChIKeyJIZSLFVBNIXFPD-VZIZGUTQSA-M
XLogP-3.50
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 5-3.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium [(2S,4R,5R,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate
CID 71317197
(2R,4S,5R)-2,3,4-trimethoxy-6-(methoxymethyl)-5-methyloxane
CID 176646378
(4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate
CID 20705033
[(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 91930139
2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid
CID 59041473
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
heptasodium;[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-5,10,15,25,30,35-hexakis(sulfonatooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-20-yl]methyl sulfate
CID 11651140
[(3R,5S,6S)-3-[(3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-hydroxy-6-methoxy-5-oxidoperoxyoxan-2-yl]methyl sulfate
CID 165377887
[(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
octasodium;[(2R,3R,4S,5R,6R)-3,5-disulfonatooxy-2-(sulfonatooxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-4-yl] sulfate
CID 173251098
2,3-dimethoxy-6-(methoxymethyl)-5-methyloxan-4-ol
CID 76704011
(2R,3R,4S,5S,6R)-2,3,4,5-tetramethoxy-6-(methoxymethyl)oxane
CID 12900878

Frequently Asked Questions

What is the IUPAC name of sodium [(3S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate?
The IUPAC name of sodium [(3S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate (CID 118855964) is sodium [(3S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate.
What is the SMILES notation for sodium [(3S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate?
The canonical SMILES for sodium [(3S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate is COC1C(OC)[C@@H](C)C(COS(=O)(=O)[O-])O[C@H]1OC.[Na+].
What is the InChIKey of sodium [(3S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate?
The InChIKey is JIZSLFVBNIXFPD-VZIZGUTQSA-M. The full InChI is InChI=1S/C10H20O8S.Na/c1-6-7(5-17-19(11,12)13)18-10(16-4)9(15-3)8(6)14-2;/h6-10H,5H2,1-4H3,(H,11,12,13);/q;+1/p-1/t6-,7?,8?,9?,10+;/m0./s1.
What are the key properties of sodium [(3S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate?
sodium [(3S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate has a molecular weight of 322.31 g/mol, XLogP of -3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(3S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate is sourced from PubChem (CID 118855964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).