[(2R,5R,6S)-5-hydroperoxy-3-methoxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate

C7H15O18PS2 — CID 122581211

IUPAC[(2R,5R,6S)-5-hydroperoxy-3-methoxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate
SMILESCOC1C(OS(=O)(=O)O)[C@H](OO)[C@H](OOO)C(OP(=O)(O)O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C7H15O18PS2/c1-19-2-6(23-27(13,14)15)3(20-8)4(21-25-9)5(22-26(10,11)12)7(2)24-28(16,17)18/h2-9H,1H3,(H2,10,11,12)(H,13,14,15)(H,16,17,18)/t2?,3-,4+,5?,6?,7-/m1/s1
InChIKeyOOFZOTYVRSWQOJ-DEOYMJJUSA-N
MW482.29 g/mol
LogP-2.48
Rot. Bonds10

About [(2R,5R,6S)-5-hydroperoxy-3-methoxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate

[(2R,5R,6S)-5-hydroperoxy-3-methoxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate (PubChem CID 122581211) has the molecular formula C7H15O18PS2 and a molecular weight of 482.29 g/mol. Its IUPAC name is [(2R,5R,6S)-5-hydroperoxy-3-methoxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,5R,6S)-5-hydroperoxy-3-methoxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate
PubChem CID122581211
Molecular FormulaC7H15O18PS2
Molecular Weight482.29 g/mol
Exact Mass481.94
IUPAC Name[(2R,5R,6S)-5-hydroperoxy-3-methoxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate
SMILESCOC1C(OS(=O)(=O)O)[C@H](OO)[C@H](OOO)C(OP(=O)(O)O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C7H15O18PS2/c1-19-2-6(23-27(13,14)15)3(20-8)4(21-25-9)5(22-26(10,11)12)7(2)24-28(16,17)18/h2-9H,1H3,(H2,10,11,12)(H,13,14,15)(H,16,17,18)/t2?,3-,4+,5?,6?,7-/m1/s1
InChIKeyOOFZOTYVRSWQOJ-DEOYMJJUSA-N
XLogP-2.48
TPSA271.34 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500482.29
LogP ≤ 5-2.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2R,5R,6S)-5-hydroperoxy-3-methoxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,5R,6S)-5-hydroperoxy-3-methoxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate?
The IUPAC name of [(2R,5R,6S)-5-hydroperoxy-3-methoxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate (CID 122581211) is [(2R,5R,6S)-5-hydroperoxy-3-methoxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,5R,6S)-5-hydroperoxy-3-methoxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(2R,5R,6S)-5-hydroperoxy-3-methoxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate is COC1C(OS(=O)(=O)O)[C@H](OO)[C@H](OOO)C(OP(=O)(O)O)[C@@H]1OS(=O)(=O)O.
What is the InChIKey of [(2R,5R,6S)-5-hydroperoxy-3-methoxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate?
The InChIKey is OOFZOTYVRSWQOJ-DEOYMJJUSA-N. The full InChI is InChI=1S/C7H15O18PS2/c1-19-2-6(23-27(13,14)15)3(20-8)4(21-25-9)5(22-26(10,11)12)7(2)24-28(16,17)18/h2-9H,1H3,(H2,10,11,12)(H,13,14,15)(H,16,17,18)/t2?,3-,4+,5?,6?,7-/m1/s1.
What are the key properties of [(2R,5R,6S)-5-hydroperoxy-3-methoxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate?
[(2R,5R,6S)-5-hydroperoxy-3-methoxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate has a molecular weight of 482.29 g/mol, XLogP of -2.48, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R,6S)-5-hydroperoxy-3-methoxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 122581211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).