[(2S,3S,4S,5R)-4,5-dihydroxy-2-methyloxan-3-yl] hydrogen sulfate

C6H12O7S — CID 22874580

IUPAC[(2S,3S,4S,5R)-4,5-dihydroxy-2-methyloxan-3-yl] hydrogen sulfate
SMILESC[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C6H12O7S/c1-3-6(13-14(9,10)11)5(8)4(7)2-12-3/h3-8H,2H2,1H3,(H,9,10,11)/t3-,4+,5-,6+/m0/s1
InChIKeyPGPMZZARTVWIPP-BGPJRJDNSA-N
MW228.22 g/mol
LogP-1.69
Rot. Bonds2

About [(2S,3S,4S,5R)-4,5-dihydroxy-2-methyloxan-3-yl] hydrogen sulfate

[(2S,3S,4S,5R)-4,5-dihydroxy-2-methyloxan-3-yl] hydrogen sulfate (PubChem CID 22874580) has the molecular formula C6H12O7S and a molecular weight of 228.22 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-4,5-dihydroxy-2-methyloxan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-4,5-dihydroxy-2-methyloxan-3-yl] hydrogen sulfate
PubChem CID22874580
Molecular FormulaC6H12O7S
Molecular Weight228.22 g/mol
Exact Mass228.03
IUPAC Name[(2S,3S,4S,5R)-4,5-dihydroxy-2-methyloxan-3-yl] hydrogen sulfate
SMILESC[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C6H12O7S/c1-3-6(13-14(9,10)11)5(8)4(7)2-12-3/h3-8H,2H2,1H3,(H,9,10,11)/t3-,4+,5-,6+/m0/s1
InChIKeyPGPMZZARTVWIPP-BGPJRJDNSA-N
XLogP-1.69
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4,5-dihydroxy-2-methyloxan-3-yl) acetate
CID 134971555
(3S,4R,5R,6R)-6-methyl-5-propan-2-yloxyoxane-3,4-diol
CID 100998822
(2S,3R,4R)-2-methyloxolane-3,4-diol
CID 101241466
(2R,4R,5S)-2-methyloxane-3,4,5-triol
CID 89321348
(2S,3S,4R,5S)-2-methyloxane-3,4,5-triol
CID 59378770
(2S,5R)-2-methyloxane-3,4,5-triol
CID 67963515
(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 54220303
[(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 18346195
[(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] hydrogen sulfate
CID 15604509
[(2R,3S,4R)-4-hydroxy-2-methyloxolan-3-yl] acetate
CID 56963742
[(2S,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879
[(3S,6R)-2-[[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxymethyl]-6-[[(3S)-3-[[(2R,5R)-4-[[(2R,5R)-5-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-sulfooxyoxan-2-yl]methoxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate
CID 91487357

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-4,5-dihydroxy-2-methyloxan-3-yl] hydrogen sulfate?
The IUPAC name of [(2S,3S,4S,5R)-4,5-dihydroxy-2-methyloxan-3-yl] hydrogen sulfate (CID 22874580) is [(2S,3S,4S,5R)-4,5-dihydroxy-2-methyloxan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,3S,4S,5R)-4,5-dihydroxy-2-methyloxan-3-yl] hydrogen sulfate?
The canonical SMILES for [(2S,3S,4S,5R)-4,5-dihydroxy-2-methyloxan-3-yl] hydrogen sulfate is C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1OS(=O)(=O)O.
What is the InChIKey of [(2S,3S,4S,5R)-4,5-dihydroxy-2-methyloxan-3-yl] hydrogen sulfate?
The InChIKey is PGPMZZARTVWIPP-BGPJRJDNSA-N. The full InChI is InChI=1S/C6H12O7S/c1-3-6(13-14(9,10)11)5(8)4(7)2-12-3/h3-8H,2H2,1H3,(H,9,10,11)/t3-,4+,5-,6+/m0/s1.
What are the key properties of [(2S,3S,4S,5R)-4,5-dihydroxy-2-methyloxan-3-yl] hydrogen sulfate?
[(2S,3S,4S,5R)-4,5-dihydroxy-2-methyloxan-3-yl] hydrogen sulfate has a molecular weight of 228.22 g/mol, XLogP of -1.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-4,5-dihydroxy-2-methyloxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 22874580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).