[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

C19H28O14S — CID 4995340

IUPAC[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC1C(O)C(CO)OC(OC2C(CO)OC(OCc3ccccc3)C(O)C2O)C1O
InChIInChI=1S/C19H28O14S/c20-6-10-12(22)17(33-34(26,27)28)15(25)19(30-10)32-16-11(7-21)31-18(14(24)13(16)23)29-8-9-4-2-1-3-5-9/h1-5,10-25H,6-8H2,(H,26,27,28)
InChIKeyFZRNAGXWPBGNPZ-UHFFFAOYSA-N
MW512.49 g/mol
LogP-3.35
Rot. Bonds9

About [2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 4995340) has the molecular formula C19H28O14S and a molecular weight of 512.49 g/mol. Its IUPAC name is [2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID4995340
Molecular FormulaC19H28O14S
Molecular Weight512.49 g/mol
Exact Mass512.12
IUPAC Name[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC1C(O)C(CO)OC(OC2C(CO)OC(OCc3ccccc3)C(O)C2O)C1O
InChIInChI=1S/C19H28O14S/c20-6-10-12(22)17(33-34(26,27)28)15(25)19(30-10)32-16-11(7-21)31-18(14(24)13(16)23)29-8-9-4-2-1-3-5-9/h1-5,10-25H,6-8H2,(H,26,27,28)
InChIKeyFZRNAGXWPBGNPZ-UHFFFAOYSA-N
XLogP-3.35
TPSA221.90 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 5-3.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate
CID 102591291
(2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 90941499
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 46226516
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
[2-[6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 20676562
(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,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 99694818
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 10973150
(3S,4R,5S,6S)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 154701983
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 10379133
(2R,3S,4S,5S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 162899851

Frequently Asked Questions

What is the IUPAC name of [2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
The IUPAC name of [2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CID 4995340) is [2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
The canonical SMILES for [2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is O=S(=O)(O)OC1C(O)C(CO)OC(OC2C(CO)OC(OCc3ccccc3)C(O)C2O)C1O.
What is the InChIKey of [2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
The InChIKey is FZRNAGXWPBGNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O14S/c20-6-10-12(22)17(33-34(26,27)28)15(25)19(30-10)32-16-11(7-21)31-18(14(24)13(16)23)29-8-9-4-2-1-3-5-9/h1-5,10-25H,6-8H2,(H,26,27,28).
What are the key properties of [2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 512.49 g/mol, XLogP of -3.35, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 4995340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).