[2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate

C12H22O23S4 — CID 78382942

IUPAC[2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC1C(O)OC(COC2OC(CO)C(O)C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(O)C1OS(=O)(=O)O
InChIInChI=1S/C12H22O23S4/c13-1-3-5(14)8(33-37(20,21)22)10(35-39(26,27)28)12(31-3)29-2-4-6(15)7(32-36(17,18)19)9(11(16)30-4)34-38(23,24)25/h3-16H,1-2H2,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyRNZUHIAUTWDCBS-UHFFFAOYSA-N
MW662.55 g/mol
LogP-6.09
Rot. Bonds12

About [2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate

[2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate (PubChem CID 78382942) has the molecular formula C12H22O23S4 and a molecular weight of 662.55 g/mol. Its IUPAC name is [2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate
PubChem CID78382942
Molecular FormulaC12H22O23S4
Molecular Weight662.55 g/mol
Exact Mass661.94
IUPAC Name[2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC1C(O)OC(COC2OC(CO)C(O)C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(O)C1OS(=O)(=O)O
InChIInChI=1S/C12H22O23S4/c13-1-3-5(14)8(33-37(20,21)22)10(35-39(26,27)28)12(31-3)29-2-4-6(15)7(32-36(17,18)19)9(11(16)30-4)34-38(23,24)25/h3-16H,1-2H2,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyRNZUHIAUTWDCBS-UHFFFAOYSA-N
XLogP-6.09
TPSA363.01 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.55
LogP ≤ 5-6.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate
CID 163162699
[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 154942714
[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 46186722
[(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
CID 21158814
[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 6602356
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl] hydrogen sulfate
CID 101221166
disodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate
CID 10430079
[(3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] hydrogen sulfate
CID 91857142
[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate;hydrobromide
CID 142670975
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
CID 3035534
[(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 174538730
(3R,4R,5S)-5-[[(2R,3R,4R,5S)-5-[[(2R,3R,4R,5S)-5-[[(2R,3R,4R,5S)-5-[[(2R,3R,4R,5S)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]oxolane-2,3,4-triol
CID 156617658

Frequently Asked Questions

What is the IUPAC name of [2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate?
The IUPAC name of [2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate (CID 78382942) is [2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate?
The canonical SMILES for [2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate is O=S(=O)(O)OC1C(O)OC(COC2OC(CO)C(O)C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(O)C1OS(=O)(=O)O.
What is the InChIKey of [2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate?
The InChIKey is RNZUHIAUTWDCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O23S4/c13-1-3-5(14)8(33-37(20,21)22)10(35-39(26,27)28)12(31-3)29-2-4-6(15)7(32-36(17,18)19)9(11(16)30-4)34-38(23,24)25/h3-16H,1-2H2,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28).
What are the key properties of [2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate?
[2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate has a molecular weight of 662.55 g/mol, XLogP of -6.09, 12 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 78382942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).