(1,2,3,4,5,6-hexahydroxycyclohexyl) dihydrogen phosphate

C6H13O10P — CID 18533331

IUPAC(1,2,3,4,5,6-hexahydroxycyclohexyl) dihydrogen phosphate
SMILESO=P(O)(O)OC1(O)C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C6H13O10P/c7-1-2(8)4(10)6(12,5(11)3(1)9)16-17(13,14)15/h1-5,7-12H,(H2,13,14,15)
InChIKeyAIELWUKBFWXDLR-UHFFFAOYSA-N
MW276.13 g/mol
LogP-4.40
Rot. Bonds2

About (1,2,3,4,5,6-hexahydroxycyclohexyl) dihydrogen phosphate

(1,2,3,4,5,6-hexahydroxycyclohexyl) dihydrogen phosphate (PubChem CID 18533331) has the molecular formula C6H13O10P and a molecular weight of 276.13 g/mol. Its IUPAC name is (1,2,3,4,5,6-hexahydroxycyclohexyl) dihydrogen phosphate.

Molecular Properties

Compound Name(1,2,3,4,5,6-hexahydroxycyclohexyl) dihydrogen phosphate
PubChem CID18533331
Molecular FormulaC6H13O10P
Molecular Weight276.13 g/mol
Exact Mass276.02
IUPAC Name(1,2,3,4,5,6-hexahydroxycyclohexyl) dihydrogen phosphate
SMILESO=P(O)(O)OC1(O)C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C6H13O10P/c7-1-2(8)4(10)6(12,5(11)3(1)9)16-17(13,14)15/h1-5,7-12H,(H2,13,14,15)
InChIKeyAIELWUKBFWXDLR-UHFFFAOYSA-N
XLogP-4.40
TPSA188.14 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.13
LogP ≤ 5-4.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,2,3,4,5,6-hexahydroxycyclohexyl) dihydrogen phosphate?
The IUPAC name of (1,2,3,4,5,6-hexahydroxycyclohexyl) dihydrogen phosphate (CID 18533331) is (1,2,3,4,5,6-hexahydroxycyclohexyl) dihydrogen phosphate.
What is the SMILES notation for (1,2,3,4,5,6-hexahydroxycyclohexyl) dihydrogen phosphate?
The canonical SMILES for (1,2,3,4,5,6-hexahydroxycyclohexyl) dihydrogen phosphate is O=P(O)(O)OC1(O)C(O)C(O)C(O)C(O)C1O.
What is the InChIKey of (1,2,3,4,5,6-hexahydroxycyclohexyl) dihydrogen phosphate?
The InChIKey is AIELWUKBFWXDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O10P/c7-1-2(8)4(10)6(12,5(11)3(1)9)16-17(13,14)15/h1-5,7-12H,(H2,13,14,15).
What are the key properties of (1,2,3,4,5,6-hexahydroxycyclohexyl) dihydrogen phosphate?
(1,2,3,4,5,6-hexahydroxycyclohexyl) dihydrogen phosphate has a molecular weight of 276.13 g/mol, XLogP of -4.40, 2 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,4,5,6-hexahydroxycyclohexyl) dihydrogen phosphate is sourced from PubChem (CID 18533331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).