5,6-dihydroxyhexyl methyl hydrogen phosphate

C7H17O6P — CID 21059323

IUPAC5,6-dihydroxyhexyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OCCCCC(O)CO
InChIInChI=1S/C7H17O6P/c1-12-14(10,11)13-5-3-2-4-7(9)6-8/h7-9H,2-6H2,1H3,(H,10,11)
InChIKeySQCATAKZZXXFRE-UHFFFAOYSA-N
MW228.18 g/mol
LogP0.27
Rot. Bonds8

About 5,6-dihydroxyhexyl methyl hydrogen phosphate

5,6-dihydroxyhexyl methyl hydrogen phosphate (PubChem CID 21059323) has the molecular formula C7H17O6P and a molecular weight of 228.18 g/mol. Its IUPAC name is 5,6-dihydroxyhexyl methyl hydrogen phosphate.

Molecular Properties

Compound Name5,6-dihydroxyhexyl methyl hydrogen phosphate
PubChem CID21059323
Molecular FormulaC7H17O6P
Molecular Weight228.18 g/mol
Exact Mass228.08
IUPAC Name5,6-dihydroxyhexyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OCCCCC(O)CO
InChIInChI=1S/C7H17O6P/c1-12-14(10,11)13-5-3-2-4-7(9)6-8/h7-9H,2-6H2,1H3,(H,10,11)
InChIKeySQCATAKZZXXFRE-UHFFFAOYSA-N
XLogP0.27
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-methylheptyl hydrogen phosphate
CID 174422400
2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate
CID 87276102
methyl octyl hydrogen phosphate
CID 13032455
methyl pentadecyl hydrogen phosphate
CID 175295583
azane;methyl octyl hydrogen phosphate
CID 175087561
methyl 3-propan-2-yloxypropyl hydrogen phosphate
CID 89017051
6-hydroxyheptadecyl phosphono hydrogen phosphate
CID 57070151
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
(4-amino-4-oxobutyl) methyl hydrogen phosphate
CID 89393269
3-[hydroxy(methoxy)phosphoryl]oxypropyl-trimethylazanium
CID 170122908
2,3-dihydroxypropyl dihydrogen phosphate;pentadecane-1,2-diol
CID 88646758

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxyhexyl methyl hydrogen phosphate?
The IUPAC name of 5,6-dihydroxyhexyl methyl hydrogen phosphate (CID 21059323) is 5,6-dihydroxyhexyl methyl hydrogen phosphate.
What is the SMILES notation for 5,6-dihydroxyhexyl methyl hydrogen phosphate?
The canonical SMILES for 5,6-dihydroxyhexyl methyl hydrogen phosphate is COP(=O)(O)OCCCCC(O)CO.
What is the InChIKey of 5,6-dihydroxyhexyl methyl hydrogen phosphate?
The InChIKey is SQCATAKZZXXFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17O6P/c1-12-14(10,11)13-5-3-2-4-7(9)6-8/h7-9H,2-6H2,1H3,(H,10,11).
What are the key properties of 5,6-dihydroxyhexyl methyl hydrogen phosphate?
5,6-dihydroxyhexyl methyl hydrogen phosphate has a molecular weight of 228.18 g/mol, XLogP of 0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxyhexyl methyl hydrogen phosphate is sourced from PubChem (CID 21059323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).