[(1R,4R,5S)-4,5-dihydroperoxy-2-methoxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate

C7H17O17P3 — CID 122581212

IUPAC[(1R,4R,5S)-4,5-dihydroperoxy-2-methoxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate
SMILESCOC1C(OP(=O)(O)O)[C@H](OO)[C@H](OO)C(OP(=O)(O)O)[C@@H]1OP(=O)(O)O
InChIInChI=1S/C7H17O17P3/c1-19-2-5(22-25(10,11)12)3(20-8)4(21-9)7(24-27(16,17)18)6(2)23-26(13,14)15/h2-9H,1H3,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t2?,3-,4+,5?,6-,7?/m1/s1
InChIKeyWOVRFEWXFCOPMK-IDRUGBGASA-N
MW466.12 g/mol
LogP-1.83
Rot. Bonds9

About [(1R,4R,5S)-4,5-dihydroperoxy-2-methoxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate

[(1R,4R,5S)-4,5-dihydroperoxy-2-methoxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate (PubChem CID 122581212) has the molecular formula C7H17O17P3 and a molecular weight of 466.12 g/mol. Its IUPAC name is [(1R,4R,5S)-4,5-dihydroperoxy-2-methoxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,4R,5S)-4,5-dihydroperoxy-2-methoxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate
PubChem CID122581212
Molecular FormulaC7H17O17P3
Molecular Weight466.12 g/mol
Exact Mass465.97
IUPAC Name[(1R,4R,5S)-4,5-dihydroperoxy-2-methoxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate
SMILESCOC1C(OP(=O)(O)O)[C@H](OO)[C@H](OO)C(OP(=O)(O)O)[C@@H]1OP(=O)(O)O
InChIInChI=1S/C7H17O17P3/c1-19-2-5(22-25(10,11)12)3(20-8)4(21-9)7(24-27(16,17)18)6(2)23-26(13,14)15/h2-9H,1H3,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t2?,3-,4+,5?,6-,7?/m1/s1
InChIKeyWOVRFEWXFCOPMK-IDRUGBGASA-N
XLogP-1.83
TPSA268.43 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500466.12
LogP ≤ 5-1.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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'}

Analyze [(1R,4R,5S)-4,5-dihydroperoxy-2-methoxy-3,6-diphosphonooxycyclohexyl] 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 [(1R,4R,5S)-4,5-dihydroperoxy-2-methoxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate?
The IUPAC name of [(1R,4R,5S)-4,5-dihydroperoxy-2-methoxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate (CID 122581212) is [(1R,4R,5S)-4,5-dihydroperoxy-2-methoxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(1R,4R,5S)-4,5-dihydroperoxy-2-methoxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(1R,4R,5S)-4,5-dihydroperoxy-2-methoxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate is COC1C(OP(=O)(O)O)[C@H](OO)[C@H](OO)C(OP(=O)(O)O)[C@@H]1OP(=O)(O)O.
What is the InChIKey of [(1R,4R,5S)-4,5-dihydroperoxy-2-methoxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate?
The InChIKey is WOVRFEWXFCOPMK-IDRUGBGASA-N. The full InChI is InChI=1S/C7H17O17P3/c1-19-2-5(22-25(10,11)12)3(20-8)4(21-9)7(24-27(16,17)18)6(2)23-26(13,14)15/h2-9H,1H3,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t2?,3-,4+,5?,6-,7?/m1/s1.
What are the key properties of [(1R,4R,5S)-4,5-dihydroperoxy-2-methoxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate?
[(1R,4R,5S)-4,5-dihydroperoxy-2-methoxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate has a molecular weight of 466.12 g/mol, XLogP of -1.83, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5S)-4,5-dihydroperoxy-2-methoxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 122581212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).