[(1R,4R)-3-methoxy-5-phosphonooxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate

C7H16O20P2S2 — CID 160734694

IUPAC[(1R,4R)-3-methoxy-5-phosphonooxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate
SMILESCOC1C(OS(=O)(=O)O)[C@H](OP(=O)(O)O)C(OOO)C(OP(=O)(O)O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C7H16O20P2S2/c1-21-2-6(25-30(15,16)17)4(23-28(9,10)11)3(22-27-8)5(24-29(12,13)14)7(2)26-31(18,19)20/h2-8H,1H3,(H2,9,10,11)(H2,12,13,14)(H,15,16,17)(H,18,19,20)/t2?,3?,4-,5?,6?,7-/m1/s1
InChIKeyWRDWPODFGSOLQH-ARCLJIFYSA-N
MW546.27 g/mol
LogP-2.86
Rot. Bonds11

About [(1R,4R)-3-methoxy-5-phosphonooxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate

[(1R,4R)-3-methoxy-5-phosphonooxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate (PubChem CID 160734694) has the molecular formula C7H16O20P2S2 and a molecular weight of 546.27 g/mol. Its IUPAC name is [(1R,4R)-3-methoxy-5-phosphonooxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,4R)-3-methoxy-5-phosphonooxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate
PubChem CID160734694
Molecular FormulaC7H16O20P2S2
Molecular Weight546.27 g/mol
Exact Mass545.92
IUPAC Name[(1R,4R)-3-methoxy-5-phosphonooxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate
SMILESCOC1C(OS(=O)(=O)O)[C@H](OP(=O)(O)O)C(OOO)C(OP(=O)(O)O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C7H16O20P2S2/c1-21-2-6(25-30(15,16)17)4(23-28(9,10)11)3(22-27-8)5(24-29(12,13)14)7(2)26-31(18,19)20/h2-8H,1H3,(H2,9,10,11)(H2,12,13,14)(H,15,16,17)(H,18,19,20)/t2?,3?,4-,5?,6?,7-/m1/s1
InChIKeyWRDWPODFGSOLQH-ARCLJIFYSA-N
XLogP-2.86
TPSA308.64 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500546.27
LogP ≤ 5-2.86
H-Bond Donors ≤ 57
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 [(1R,4R)-3-methoxy-5-phosphonooxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate with MolForge

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Related Compounds

[(1R,3S,4S,6R)-2,5-dimethoxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 91494896
[(1S,2S,4R,5S)-2,3,4-trimethoxy-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate
CID 21365875
(2,3,4-Trimethoxy-5,6-diphosphonooxycyclohexyl) dihydrogen phosphate
CID 22316354
[(1R,3S,4R,6S)-2,3-diphosphonooxy-4,5,6-trisulfooxycyclohexyl] dihydrogen phosphate
CID 22854643
hydroxy-[(1S,2S,3R,4R,5R,6S)-2-[hydroxy(oxo)phosphaniumyl]oxy-3,6-dimethoxy-4,5-diphosphonooxycyclohexyl]oxy-oxophosphanium
CID 89707415
[(2R,5R,6S)-5-hydroperoxy-3-methoxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate
CID 122581211
[(1R,4R,5S)-4,5-dihydroperoxy-2-methoxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate
CID 122581212
[(1R,2R,3R,4R,5R,6S)-2-dihydroxyphosphinothioyloxy-3,4,5,6-tetrasulfooxycyclohexyl]oxy-sulfanylphosphinic acid
CID 129216949
[(1R,4R)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxidoperoxy-3-phosphonatooxy-4,6-disulfonatooxycyclohexyl] phosphate
CID 141678894
[(1R,4R)-5-[2-(2-methoxyethoxy)ethoxy]-2-oxidoperoxy-3-phosphonatooxy-4,6-disulfonatooxycyclohexyl] phosphate
CID 141678912
[(1R,4R)-2,4-bis[(dioxido-lambda4-sulfanylidene)phosphanyloxy]-6-[2-(2-methoxyethoxy)ethoxy]-3-oxidoperoxy-5-sulfonatooxycyclohexyl] sulfate
CID 141678922
[(1R,4R)-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxidoperoxy-3-phosphonatooxy-4,6-disulfonatooxycyclohexyl] phosphate
CID 141678924

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-3-methoxy-5-phosphonooxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate?
The IUPAC name of [(1R,4R)-3-methoxy-5-phosphonooxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate (CID 160734694) is [(1R,4R)-3-methoxy-5-phosphonooxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(1R,4R)-3-methoxy-5-phosphonooxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(1R,4R)-3-methoxy-5-phosphonooxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate is COC1C(OS(=O)(=O)O)[C@H](OP(=O)(O)O)C(OOO)C(OP(=O)(O)O)[C@@H]1OS(=O)(=O)O.
What is the InChIKey of [(1R,4R)-3-methoxy-5-phosphonooxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate?
The InChIKey is WRDWPODFGSOLQH-ARCLJIFYSA-N. The full InChI is InChI=1S/C7H16O20P2S2/c1-21-2-6(25-30(15,16)17)4(23-28(9,10)11)3(22-27-8)5(24-29(12,13)14)7(2)26-31(18,19)20/h2-8H,1H3,(H2,9,10,11)(H2,12,13,14)(H,15,16,17)(H,18,19,20)/t2?,3?,4-,5?,6?,7-/m1/s1.
What are the key properties of [(1R,4R)-3-methoxy-5-phosphonooxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate?
[(1R,4R)-3-methoxy-5-phosphonooxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate has a molecular weight of 546.27 g/mol, XLogP of -2.86, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-3-methoxy-5-phosphonooxy-2,4-disulfooxy-6-(trioxidanyl)cyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 160734694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).