[deuterio-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl] hydrogen sulfate

C13H18O9S — CID 14581506

IUPAC[deuterio-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl] hydrogen sulfate
SMILES[2H]C(OS(=O)(=O)O)[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18O9S/c14-10-9(7-21-23(17,18)19)22-13(12(16)11(10)15)20-6-8-4-2-1-3-5-8/h1-5,9-16H,6-7H2,(H,17,18,19)/t9-,10-,11+,12-,13-/m1/s1/i7D/t7?,9-,10-,11+,12-,13-
InChIKeyHOTBDGGBINCUOA-ZLBDELIMSA-N
MW351.35 g/mol
LogP-1.17
Rot. Bonds6

About [deuterio-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl] hydrogen sulfate

[deuterio-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl] hydrogen sulfate (PubChem CID 14581506) has the molecular formula C13H18O9S and a molecular weight of 351.35 g/mol. Its IUPAC name is [deuterio-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl] hydrogen sulfate.

Molecular Properties

Compound Name[deuterio-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl] hydrogen sulfate
PubChem CID14581506
Molecular FormulaC13H18O9S
Molecular Weight351.35 g/mol
Exact Mass351.07
IUPAC Name[deuterio-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl] hydrogen sulfate
SMILES[2H]C(OS(=O)(=O)O)[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18O9S/c14-10-9(7-21-23(17,18)19)22-13(12(16)11(10)15)20-6-8-4-2-1-3-5-8/h1-5,9-16H,6-7H2,(H,17,18,19)/t9-,10-,11+,12-,13-/m1/s1/i7D/t7?,9-,10-,11+,12-,13-
InChIKeyHOTBDGGBINCUOA-ZLBDELIMSA-N
XLogP-1.17
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [deuterio-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl] hydrogen sulfate with MolForge

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Related Compounds

(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate
CID 102591291
(2R,3R,4R,5R)-2-phenylmethoxy-5-(sulfanylmethyl)oxolane-3,4-diol
CID 56839704
[(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
CID 132520647
(2R,3R,4S,5S,6S)-2-methyl-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162995019
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol
CID 102068966
(2R,3S,4S,5S,6S)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162995015
(2R,3R,4S,5R,6R)-2-methyl-6-phenylmethoxyoxane-3,4,5-triol
CID 102303729
(3R,4S,5S,6R)-2-phenylmethoxy-6-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 163193773
(2S,3S,4S,5S,6R)-2-phenylmethoxy-6-(trityloxymethyl)oxane-3,4,5-triol
CID 10459079

Frequently Asked Questions

What is the IUPAC name of [deuterio-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl] hydrogen sulfate?
The IUPAC name of [deuterio-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl] hydrogen sulfate (CID 14581506) is [deuterio-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl] hydrogen sulfate.
What is the SMILES notation for [deuterio-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl] hydrogen sulfate?
The canonical SMILES for [deuterio-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl] hydrogen sulfate is [2H]C(OS(=O)(=O)O)[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [deuterio-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl] hydrogen sulfate?
The InChIKey is HOTBDGGBINCUOA-ZLBDELIMSA-N. The full InChI is InChI=1S/C13H18O9S/c14-10-9(7-21-23(17,18)19)22-13(12(16)11(10)15)20-6-8-4-2-1-3-5-8/h1-5,9-16H,6-7H2,(H,17,18,19)/t9-,10-,11+,12-,13-/m1/s1/i7D/t7?,9-,10-,11+,12-,13-.
What are the key properties of [deuterio-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl] hydrogen sulfate?
[deuterio-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl] hydrogen sulfate has a molecular weight of 351.35 g/mol, XLogP of -1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [deuterio-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl] hydrogen sulfate is sourced from PubChem (CID 14581506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).