[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

C13H18O12S2 — CID 11627018

IUPAC[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC[C@H]1O[C@H](O)[C@H](OCc2ccccc2)[C@@H](OS(=O)(=O)O)[C@@H]1O
InChIInChI=1S/C13H18O12S2/c14-10-9(7-23-26(16,17)18)24-13(15)12(11(10)25-27(19,20)21)22-6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2,(H,16,17,18)(H,19,20,21)/t9-,10-,11+,12-,13+/m1/s1
InChIKeyLHLCNLCMMMRCBZ-LBELIVKGSA-N
MW430.41 g/mol
LogP-1.34
Rot. Bonds8

About [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 11627018) has the molecular formula C13H18O12S2 and a molecular weight of 430.41 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID11627018
Molecular FormulaC13H18O12S2
Molecular Weight430.41 g/mol
Exact Mass430.02
IUPAC Name[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC[C@H]1O[C@H](O)[C@H](OCc2ccccc2)[C@@H](OS(=O)(=O)O)[C@@H]1O
InChIInChI=1S/C13H18O12S2/c14-10-9(7-23-26(16,17)18)24-13(15)12(11(10)25-27(19,20)21)22-6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2,(H,16,17,18)(H,19,20,21)/t9-,10-,11+,12-,13+/m1/s1
InChIKeyLHLCNLCMMMRCBZ-LBELIVKGSA-N
XLogP-1.34
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate with MolForge

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Related Compounds

disodium;[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 11627017
[(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
CID 21158814
[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate
CID 102591291
[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 4995340
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 102191021
[(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 90728283
[2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 22325996
(3R,4R,5R)-5-(methoxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 54024866
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
CID 10843659

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 11627018) is [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is O=S(=O)(O)OC[C@H]1O[C@H](O)[C@H](OCc2ccccc2)[C@@H](OS(=O)(=O)O)[C@@H]1O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The InChIKey is LHLCNLCMMMRCBZ-LBELIVKGSA-N. The full InChI is InChI=1S/C13H18O12S2/c14-10-9(7-23-26(16,17)18)24-13(15)12(11(10)25-27(19,20)21)22-6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2,(H,16,17,18)(H,19,20,21)/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 430.41 g/mol, XLogP of -1.34, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 11627018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).