3-benzyl-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium

C19H26O9P2+2 — CID 159010463

IUPAC3-benzyl-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
SMILESO=[P+](O)O[P+](=O)O.OCC(CO)(CO)C(O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H24O4.O5P2/c20-13-18(14-21,15-22)19(23,11-16-7-3-1-4-8-16)12-17-9-5-2-6-10-17;1-6(2)5-7(3)4/h1-10,20-23H,11-15H2;/p+2
InChIKeyGBRWNIQYKRDGRN-UHFFFAOYSA-P
MW460.36 g/mol
LogP1.47
Rot. Bonds10

About 3-benzyl-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium

3-benzyl-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium (PubChem CID 159010463) has the molecular formula C19H26O9P2+2 and a molecular weight of 460.36 g/mol. Its IUPAC name is 3-benzyl-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium.

Molecular Properties

Compound Name3-benzyl-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
PubChem CID159010463
Molecular FormulaC19H26O9P2+2
Molecular Weight460.36 g/mol
Exact Mass460.10
IUPAC Name3-benzyl-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
SMILESO=[P+](O)O[P+](=O)O.OCC(CO)(CO)C(O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H24O4.O5P2/c20-13-18(14-21,15-22)19(23,11-16-7-3-1-4-8-16)12-17-9-5-2-6-10-17;1-6(2)5-7(3)4/h1-10,20-23H,11-15H2;/p+2
InChIKeyGBRWNIQYKRDGRN-UHFFFAOYSA-P
XLogP1.47
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 51.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-benzyl-1,3-diphenylpropan-2-yl)oxy-hydroxy-oxophosphanium
CID 70042263
hydroxy-(2-hydroxy-1,3-diphenylpropan-2-yl)-oxophosphanium
CID 68615340
hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;2-(hydroxymethyl)-2-(2-phenyl-1-phenylmethoxyethyl)propane-1,3-diol
CID 87204028
biphenylene;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
CID 160779870
2-benzyl-1-bromo-1,1-difluoro-3-phenylpropan-2-ol
CID 107140484
calcium;oxido-oxo-phosphooxyphosphanium;phenylmethanol
CID 88679771
heptasodium;hydride;bis(hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium);toluene
CID 173444035
(2S)-2-benzyl-2,3-dihydroxypropanamide
CID 67629888
2,2-dibenzyl-3-hydroxypropanenitrile
CID 15566621
2-amino-1,4-diphenylbutan-2-ol
CID 67531215
(2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid
CID 68613348
methyl-oxo-phenylmethoxyphosphanium
CID 20566646

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?
The IUPAC name of 3-benzyl-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium (CID 159010463) is 3-benzyl-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium.
What is the SMILES notation for 3-benzyl-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?
The canonical SMILES for 3-benzyl-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium is O=[P+](O)O[P+](=O)O.OCC(CO)(CO)C(O)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-benzyl-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?
The InChIKey is GBRWNIQYKRDGRN-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H24O4.O5P2/c20-13-18(14-21,15-22)19(23,11-16-7-3-1-4-8-16)12-17-9-5-2-6-10-17;1-6(2)5-7(3)4/h1-10,20-23H,11-15H2;/p+2.
What are the key properties of 3-benzyl-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?
3-benzyl-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium has a molecular weight of 460.36 g/mol, XLogP of 1.47, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium is sourced from PubChem (CID 159010463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).