[(1R,3S,4S,6R)-2,5-dimethoxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate

C8H20O18P4 — CID 91494896

IUPAC[(1R,3S,4S,6R)-2,5-dimethoxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate
SMILESCOC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OC)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C8H20O18P4/c1-21-3-5(23-27(9,10)11)7(25-29(15,16)17)4(22-2)8(26-30(18,19)20)6(3)24-28(12,13)14/h3-8H,1-2H3,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t3?,4?,5-,6+,7-,8+
InChIKeyVJYLBTADOQLLGZ-SDIAGKKTSA-N
MW528.13 g/mol
LogP-2.06
Rot. Bonds10

About [(1R,3S,4S,6R)-2,5-dimethoxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate

[(1R,3S,4S,6R)-2,5-dimethoxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate (PubChem CID 91494896) has the molecular formula C8H20O18P4 and a molecular weight of 528.13 g/mol. Its IUPAC name is [(1R,3S,4S,6R)-2,5-dimethoxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S,4S,6R)-2,5-dimethoxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate
PubChem CID91494896
Molecular FormulaC8H20O18P4
Molecular Weight528.13 g/mol
Exact Mass527.96
IUPAC Name[(1R,3S,4S,6R)-2,5-dimethoxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate
SMILESCOC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OC)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C8H20O18P4/c1-21-3-5(23-27(9,10)11)7(25-29(15,16)17)4(22-2)8(26-30(18,19)20)6(3)24-28(12,13)14/h3-8H,1-2H3,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t3?,4?,5-,6+,7-,8+
InChIKeyVJYLBTADOQLLGZ-SDIAGKKTSA-N
XLogP-2.06
TPSA285.50 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.13
LogP ≤ 5-2.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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,3S,4S,6R)-2,5-dimethoxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate?
The IUPAC name of [(1R,3S,4S,6R)-2,5-dimethoxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate (CID 91494896) is [(1R,3S,4S,6R)-2,5-dimethoxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(1R,3S,4S,6R)-2,5-dimethoxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(1R,3S,4S,6R)-2,5-dimethoxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate is COC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OC)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O.
What is the InChIKey of [(1R,3S,4S,6R)-2,5-dimethoxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate?
The InChIKey is VJYLBTADOQLLGZ-SDIAGKKTSA-N. The full InChI is InChI=1S/C8H20O18P4/c1-21-3-5(23-27(9,10)11)7(25-29(15,16)17)4(22-2)8(26-30(18,19)20)6(3)24-28(12,13)14/h3-8H,1-2H3,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t3?,4?,5-,6+,7-,8+.
What are the key properties of [(1R,3S,4S,6R)-2,5-dimethoxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate?
[(1R,3S,4S,6R)-2,5-dimethoxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate has a molecular weight of 528.13 g/mol, XLogP of -2.06, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S,6R)-2,5-dimethoxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 91494896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).