2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;phosphono dihydrogen phosphate

C11H20O11P2 — CID 159986378

IUPAC2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;phosphono dihydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)O.OCC(CO)(CO)C(O)c1ccccc1
InChIInChI=1S/C11H16O4.H4O7P2/c12-6-11(7-13,8-14)10(15)9-4-2-1-3-5-9;1-8(2,3)7-9(4,5)6/h1-5,10,12-15H,6-8H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyOGJRZUOGUNCDGF-UHFFFAOYSA-N
MW390.22 g/mol
LogP-1.13
Rot. Bonds7

About 2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;phosphono dihydrogen phosphate

2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;phosphono dihydrogen phosphate (PubChem CID 159986378) has the molecular formula C11H20O11P2 and a molecular weight of 390.22 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;phosphono dihydrogen phosphate
PubChem CID159986378
Molecular FormulaC11H20O11P2
Molecular Weight390.22 g/mol
Exact Mass390.05
IUPAC Name2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;phosphono dihydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)O.OCC(CO)(CO)C(O)c1ccccc1
InChIInChI=1S/C11H16O4.H4O7P2/c12-6-11(7-13,8-14)10(15)9-4-2-1-3-5-9;1-8(2,3)7-9(4,5)6/h1-5,10,12-15H,6-8H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyOGJRZUOGUNCDGF-UHFFFAOYSA-N
XLogP-1.13
TPSA205.21 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.22
LogP ≤ 5-1.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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[phenyl(phosphonooxy)methyl] dihydrogen phosphate
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dimethylphosphoryl(phenyl)methanol
CID 58658737
(1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid
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[fluoro(phenyl)methyl] dihydrogen phosphate
CID 19734110
sodium;hydride;1-phenyldodecyl dihydrogen phosphate
CID 174145365
[3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-3-phenoxypropyl] phosphono hydrogen phosphate
CID 88744745
2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate
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phosphono dihydrogen phosphate;tetraphenyl-(2-phenylphenyl)-λ5-phosphane
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(1R,3R)-2,2-dimethyl-1,3-diphenylpropane-1,3-diol
CID 100943216

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;phosphono dihydrogen phosphate?
The IUPAC name of 2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;phosphono dihydrogen phosphate (CID 159986378) is 2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;phosphono dihydrogen phosphate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;phosphono dihydrogen phosphate?
The canonical SMILES for 2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;phosphono dihydrogen phosphate is O=P(O)(O)OP(=O)(O)O.OCC(CO)(CO)C(O)c1ccccc1.
What is the InChIKey of 2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;phosphono dihydrogen phosphate?
The InChIKey is OGJRZUOGUNCDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4.H4O7P2/c12-6-11(7-13,8-14)10(15)9-4-2-1-3-5-9;1-8(2,3)7-9(4,5)6/h1-5,10,12-15H,6-8H2;(H2,1,2,3)(H2,4,5,6).
What are the key properties of 2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;phosphono dihydrogen phosphate?
2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;phosphono dihydrogen phosphate has a molecular weight of 390.22 g/mol, XLogP of -1.13, 7 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;phosphono dihydrogen phosphate is sourced from PubChem (CID 159986378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).