(3-tert-butyl-2,5-dihydroxy-6-methylphenyl) phosphono hydrogen phosphate

C11H18O9P2 — CID 88734719

IUPAC(3-tert-butyl-2,5-dihydroxy-6-methylphenyl) phosphono hydrogen phosphate
SMILESCc1c(O)cc(C(C)(C)C)c(O)c1OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C11H18O9P2/c1-6-8(12)5-7(11(2,3)4)9(13)10(6)19-22(17,18)20-21(14,15)16/h5,12-13H,1-4H3,(H,17,18)(H2,14,15,16)
InChIKeyOOLJGIAWSVJPJZ-UHFFFAOYSA-N
MW356.20 g/mol
LogP2.29
Rot. Bonds4

About (3-tert-butyl-2,5-dihydroxy-6-methylphenyl) phosphono hydrogen phosphate

(3-tert-butyl-2,5-dihydroxy-6-methylphenyl) phosphono hydrogen phosphate (PubChem CID 88734719) has the molecular formula C11H18O9P2 and a molecular weight of 356.20 g/mol. Its IUPAC name is (3-tert-butyl-2,5-dihydroxy-6-methylphenyl) phosphono hydrogen phosphate.

Molecular Properties

Compound Name(3-tert-butyl-2,5-dihydroxy-6-methylphenyl) phosphono hydrogen phosphate
PubChem CID88734719
Molecular FormulaC11H18O9P2
Molecular Weight356.20 g/mol
Exact Mass356.04
IUPAC Name(3-tert-butyl-2,5-dihydroxy-6-methylphenyl) phosphono hydrogen phosphate
SMILESCc1c(O)cc(C(C)(C)C)c(O)c1OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C11H18O9P2/c1-6-8(12)5-7(11(2,3)4)9(13)10(6)19-22(17,18)20-21(14,15)16/h5,12-13H,1-4H3,(H,17,18)(H2,14,15,16)
InChIKeyOOLJGIAWSVJPJZ-UHFFFAOYSA-N
XLogP2.29
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-tert-butyl-2,5-dihydroxy-6-methylphenyl) phosphono hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phosphono (2,3,5,6-tetramethylphenyl) hydrogen phosphate
CID 176890323
bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate
CID 175526623
(2,4,6-tritert-butylphenyl) dihydrogen phosphate
CID 66794028
[2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate
CID 23466418
[(3,5-dihydroxyphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87631179
(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid
CID 22101595
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid
CID 21311773
benzene-1,2,3-triol;diphosphono hydrogen phosphate
CID 87864287
phosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate
CID 22347898
(3,5-ditert-butyl-4-hydroxyphenyl) dimethyl phosphate
CID 5134279
2,5-ditert-butyl-4-hydroxy-3-methylbenzaldehyde
CID 175436346
[4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate
CID 87621528

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-2,5-dihydroxy-6-methylphenyl) phosphono hydrogen phosphate?
The IUPAC name of (3-tert-butyl-2,5-dihydroxy-6-methylphenyl) phosphono hydrogen phosphate (CID 88734719) is (3-tert-butyl-2,5-dihydroxy-6-methylphenyl) phosphono hydrogen phosphate.
What is the SMILES notation for (3-tert-butyl-2,5-dihydroxy-6-methylphenyl) phosphono hydrogen phosphate?
The canonical SMILES for (3-tert-butyl-2,5-dihydroxy-6-methylphenyl) phosphono hydrogen phosphate is Cc1c(O)cc(C(C)(C)C)c(O)c1OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of (3-tert-butyl-2,5-dihydroxy-6-methylphenyl) phosphono hydrogen phosphate?
The InChIKey is OOLJGIAWSVJPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O9P2/c1-6-8(12)5-7(11(2,3)4)9(13)10(6)19-22(17,18)20-21(14,15)16/h5,12-13H,1-4H3,(H,17,18)(H2,14,15,16).
What are the key properties of (3-tert-butyl-2,5-dihydroxy-6-methylphenyl) phosphono hydrogen phosphate?
(3-tert-butyl-2,5-dihydroxy-6-methylphenyl) phosphono hydrogen phosphate has a molecular weight of 356.20 g/mol, XLogP of 2.29, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-2,5-dihydroxy-6-methylphenyl) phosphono hydrogen phosphate is sourced from PubChem (CID 88734719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).