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

C8H16O9S — CID 121291370

IUPAC[3-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-2-hydroxypropyl] hydrogen sulfate
SMILESC[C@H]1O[C@@H](OCC(O)COS(=O)(=O)O)[C@@H](O)C1O
InChIInChI=1S/C8H16O9S/c1-4-6(10)7(11)8(17-4)15-2-5(9)3-16-18(12,13)14/h4-11H,2-3H2,1H3,(H,12,13,14)/t4-,5?,6?,7+,8-/m1/s1
InChIKeyPMOXWIKYUGUNHM-DUDWNBAHSA-N
MW288.27 g/mol
LogP-2.35
Rot. Bonds6

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

[3-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-2-hydroxypropyl] hydrogen sulfate (PubChem CID 121291370) has the molecular formula C8H16O9S and a molecular weight of 288.27 g/mol. Its IUPAC name is [3-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-2-hydroxypropyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-2-hydroxypropyl] hydrogen sulfate
PubChem CID121291370
Molecular FormulaC8H16O9S
Molecular Weight288.27 g/mol
Exact Mass288.05
IUPAC Name[3-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-2-hydroxypropyl] hydrogen sulfate
SMILESC[C@H]1O[C@@H](OCC(O)COS(=O)(=O)O)[C@@H](O)C1O
InChIInChI=1S/C8H16O9S/c1-4-6(10)7(11)8(17-4)15-2-5(9)3-16-18(12,13)14/h4-11H,2-3H2,1H3,(H,12,13,14)/t4-,5?,6?,7+,8-/m1/s1
InChIKeyPMOXWIKYUGUNHM-DUDWNBAHSA-N
XLogP-2.35
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-2-(2,3-dihydroxypropoxy)-5-methyloxolane-3,4-diol
CID 121291371
(2R,3R,4S,5R,6R)-2-(2-hydroxypropoxy)-6-methyloxane-3,4,5-triol
CID 24859094
[2-carboxy-3-(2,3-dihydroxypropoxy)propyl]-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-3-sulfooxypropoxy)oxolan-2-yl]methyl]-dimethylarsanium
CID 15119938
[(2S)-2-carboxy-3-(2,3-dihydroxypropoxy)propyl]-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2S)-2-hydroxy-3-sulfooxypropoxy]oxolan-2-yl]methyl]-dimethylarsanium
CID 162939923
sodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
CID 101042125
(3S,6R)-2-methyl-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 153067799
(2S,3S,5R)-2-(aminomethoxy)-6-methyloxane-3,4,5-triol
CID 90276853
[(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
(2R,3S,4R,5S,6S)-2-(2-bromoethoxy)-6-methyloxane-3,4,5-triol
CID 129411527
(2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol
CID 102133392
(2S,3S,5R)-2-(aminomethoxy)-6-methyloxane-3,4,5-triol;methane
CID 158281712

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-2-hydroxypropyl] hydrogen sulfate?
The IUPAC name of [3-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-2-hydroxypropyl] hydrogen sulfate (CID 121291370) is [3-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-2-hydroxypropyl] hydrogen sulfate.
What is the SMILES notation for [3-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-2-hydroxypropyl] hydrogen sulfate?
The canonical SMILES for [3-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-2-hydroxypropyl] hydrogen sulfate is C[C@H]1O[C@@H](OCC(O)COS(=O)(=O)O)[C@@H](O)C1O.
What is the InChIKey of [3-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-2-hydroxypropyl] hydrogen sulfate?
The InChIKey is PMOXWIKYUGUNHM-DUDWNBAHSA-N. The full InChI is InChI=1S/C8H16O9S/c1-4-6(10)7(11)8(17-4)15-2-5(9)3-16-18(12,13)14/h4-11H,2-3H2,1H3,(H,12,13,14)/t4-,5?,6?,7+,8-/m1/s1.
What are the key properties of [3-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-2-hydroxypropyl] hydrogen sulfate?
[3-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-2-hydroxypropyl] hydrogen sulfate has a molecular weight of 288.27 g/mol, XLogP of -2.35, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-2-hydroxypropyl] hydrogen sulfate is sourced from PubChem (CID 121291370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).