[(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate

C7H11O15P3-6 — CID 23249298

IUPAC[(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate
SMILESCO[C@@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-]
InChIInChI=1S/C7H17O15P3/c1-19-5-2(8)4(20-23(10,11)12)3(9)6(21-24(13,14)15)7(5)22-25(16,17)18/h2-9H,1H3,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t2-,3+,4-,5-,6-,7-/m1/s1
InChIKeyKIKVCENLXISBNR-IPQSZEQASA-H
MW428.07 g/mol
LogP-6.62
Rot. Bonds7

About [(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate

[(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate (PubChem CID 23249298) has the molecular formula C7H11O15P3-6 and a molecular weight of 428.07 g/mol. Its IUPAC name is [(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate.

Molecular Properties

Compound Name[(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate
PubChem CID23249298
Molecular FormulaC7H11O15P3-6
Molecular Weight428.07 g/mol
Exact Mass427.93
IUPAC Name[(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate
SMILESCO[C@@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-]
InChIInChI=1S/C7H17O15P3/c1-19-5-2(8)4(20-23(10,11)12)3(9)6(21-24(13,14)15)7(5)22-25(16,17)18/h2-9H,1H3,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t2-,3+,4-,5-,6-,7-/m1/s1
InChIKeyKIKVCENLXISBNR-IPQSZEQASA-H
XLogP-6.62
TPSA266.95 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.07
LogP ≤ 5-6.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate?
The IUPAC name of [(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate (CID 23249298) is [(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate.
What is the SMILES notation for [(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate?
The canonical SMILES for [(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate is CO[C@@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-].
What is the InChIKey of [(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate?
The InChIKey is KIKVCENLXISBNR-IPQSZEQASA-H. The full InChI is InChI=1S/C7H17O15P3/c1-19-5-2(8)4(20-23(10,11)12)3(9)6(21-24(13,14)15)7(5)22-25(16,17)18/h2-9H,1H3,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t2-,3+,4-,5-,6-,7-/m1/s1.
What are the key properties of [(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate?
[(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate has a molecular weight of 428.07 g/mol, XLogP of -6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate is sourced from PubChem (CID 23249298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).