cuban-1-yl phosphono hydrogen phosphate

C8H10O7P2 — CID 175936336

IUPACcuban-1-yl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OC12C3C4C5C3C1C5C42
InChIInChI=1S/C8H10O7P2/c9-16(10,11)15-17(12,13)14-8-5-2-1-3(5)7(8)4(1)6(2)8/h1-7H,(H,12,13)(H2,9,10,11)
InChIKeyKNOWEIHNVBZESR-UHFFFAOYSA-N
MW280.11 g/mol
LogP0.33
Rot. Bonds4

About cuban-1-yl phosphono hydrogen phosphate

cuban-1-yl phosphono hydrogen phosphate (PubChem CID 175936336) has the molecular formula C8H10O7P2 and a molecular weight of 280.11 g/mol. Its IUPAC name is cuban-1-yl phosphono hydrogen phosphate.

Molecular Properties

Compound Namecuban-1-yl phosphono hydrogen phosphate
PubChem CID175936336
Molecular FormulaC8H10O7P2
Molecular Weight280.11 g/mol
Exact Mass279.99
IUPAC Namecuban-1-yl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OC12C3C4C5C3C1C5C42
InChIInChI=1S/C8H10O7P2/c9-16(10,11)15-17(12,13)14-8-5-2-1-3(5)7(8)4(1)6(2)8/h1-7H,(H,12,13)(H2,9,10,11)
InChIKeyKNOWEIHNVBZESR-UHFFFAOYSA-N
XLogP0.33
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cuban-1-yl phosphono hydrogen phosphate?
The IUPAC name of cuban-1-yl phosphono hydrogen phosphate (CID 175936336) is cuban-1-yl phosphono hydrogen phosphate.
What is the SMILES notation for cuban-1-yl phosphono hydrogen phosphate?
The canonical SMILES for cuban-1-yl phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OC12C3C4C5C3C1C5C42.
What is the InChIKey of cuban-1-yl phosphono hydrogen phosphate?
The InChIKey is KNOWEIHNVBZESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O7P2/c9-16(10,11)15-17(12,13)14-8-5-2-1-3(5)7(8)4(1)6(2)8/h1-7H,(H,12,13)(H2,9,10,11).
What are the key properties of cuban-1-yl phosphono hydrogen phosphate?
cuban-1-yl phosphono hydrogen phosphate has a molecular weight of 280.11 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cuban-1-yl phosphono hydrogen phosphate is sourced from PubChem (CID 175936336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).