(4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate

C9H17O7S- — CID 20705033

IUPAC(4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate
SMILESCOC1OC(COS(=O)(=O)[O-])C(C)C(O)C1C
InChIInChI=1S/C9H18O7S/c1-5-7(4-15-17(11,12)13)16-9(14-3)6(2)8(5)10/h5-10H,4H2,1-3H3,(H,11,12,13)/p-1
InChIKeyKUBVNNBZOICWPM-UHFFFAOYSA-M
MW269.30 g/mol
LogP-0.53
Rot. Bonds4

About (4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate

(4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate (PubChem CID 20705033) has the molecular formula C9H17O7S- and a molecular weight of 269.30 g/mol. Its IUPAC name is (4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate.

Molecular Properties

Compound Name(4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate
PubChem CID20705033
Molecular FormulaC9H17O7S-
Molecular Weight269.30 g/mol
Exact Mass269.07
IUPAC Name(4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate
SMILESCOC1OC(COS(=O)(=O)[O-])C(C)C(O)C1C
InChIInChI=1S/C9H18O7S/c1-5-7(4-15-17(11,12)13)16-9(14-3)6(2)8(5)10/h5-10H,4H2,1-3H3,(H,11,12,13)/p-1
InChIKeyKUBVNNBZOICWPM-UHFFFAOYSA-M
XLogP-0.53
TPSA105.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
sodium [(3S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate
CID 118855964
(2R,3R,4R,5R,6R)-2-[3-[(2R,3R,4R,5R,6R)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]propyl]-6-methoxy-3,5-dimethyloxan-4-ol
CID 24763935
[(4R,5R)-3,4-dihydroxy-6-[(2S,3S,6R)-4-hydroxy-6-[(4R,5R)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl sulfate
CID 59164960
[(4R,5S)-3,4-dihydroxy-6-[(2S,3S,6S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl sulfate
CID 91404218
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,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,3S,4R,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyloxane-3,4-diol
CID 88976224
2,3-dimethoxy-6-(methoxymethyl)-5-methyloxan-4-ol
CID 76704011
[(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
(3S,4S,5S,6R)-2-methoxy-3,5,6-trimethyloxan-4-ol
CID 21122764
(2S,3R,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-3,5-dimethyloxan-4-ol
CID 10938882

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate?
The IUPAC name of (4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate (CID 20705033) is (4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate.
What is the SMILES notation for (4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate?
The canonical SMILES for (4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate is COC1OC(COS(=O)(=O)[O-])C(C)C(O)C1C.
What is the InChIKey of (4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate?
The InChIKey is KUBVNNBZOICWPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18O7S/c1-5-7(4-15-17(11,12)13)16-9(14-3)6(2)8(5)10/h5-10H,4H2,1-3H3,(H,11,12,13)/p-1.
What are the key properties of (4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate?
(4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate has a molecular weight of 269.30 g/mol, XLogP of -0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate is sourced from PubChem (CID 20705033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).