(3-hydroxy-2,2-dimethylpropyl) [4-[2-[4-[hydroxy-(3-hydroxy-2,2-dimethylpropoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] hydrogen phosphate

C25H38O10P2 — CID 22278044

IUPAC(3-hydroxy-2,2-dimethylpropyl) [4-[2-[4-[hydroxy-(3-hydroxy-2,2-dimethylpropoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] hydrogen phosphate
SMILESCC(C)(CO)COP(=O)(O)Oc1ccc(C(C)(C)c2ccc(OP(=O)(O)OCC(C)(C)CO)cc2)cc1
InChIInChI=1S/C25H38O10P2/c1-23(2,15-26)17-32-36(28,29)34-21-11-7-19(8-12-21)25(5,6)20-9-13-22(14-10-20)35-37(30,31)33-18-24(3,4)16-27/h7-14,26-27H,15-18H2,1-6H3,(H,28,29)(H,30,31)
InChIKeyKYXNATWWFYBWOJ-UHFFFAOYSA-N
MW560.52 g/mol
LogP5.04
Rot. Bonds14

About (3-hydroxy-2,2-dimethylpropyl) [4-[2-[4-[hydroxy-(3-hydroxy-2,2-dimethylpropoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] hydrogen phosphate

(3-hydroxy-2,2-dimethylpropyl) [4-[2-[4-[hydroxy-(3-hydroxy-2,2-dimethylpropoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] hydrogen phosphate (PubChem CID 22278044) has the molecular formula C25H38O10P2 and a molecular weight of 560.52 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylpropyl) [4-[2-[4-[hydroxy-(3-hydroxy-2,2-dimethylpropoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] hydrogen phosphate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylpropyl) [4-[2-[4-[hydroxy-(3-hydroxy-2,2-dimethylpropoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] hydrogen phosphate
PubChem CID22278044
Molecular FormulaC25H38O10P2
Molecular Weight560.52 g/mol
Exact Mass560.19
IUPAC Name(3-hydroxy-2,2-dimethylpropyl) [4-[2-[4-[hydroxy-(3-hydroxy-2,2-dimethylpropoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] hydrogen phosphate
SMILESCC(C)(CO)COP(=O)(O)Oc1ccc(C(C)(C)c2ccc(OP(=O)(O)OCC(C)(C)CO)cc2)cc1
InChIInChI=1S/C25H38O10P2/c1-23(2,15-26)17-32-36(28,29)34-21-11-7-19(8-12-21)25(5,6)20-9-13-22(14-10-20)35-37(30,31)33-18-24(3,4)16-27/h7-14,26-27H,15-18H2,1-6H3,(H,28,29)(H,30,31)
InChIKeyKYXNATWWFYBWOJ-UHFFFAOYSA-N
XLogP5.04
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.52
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate
CID 23106977
sodium;bis(4-tert-butylphenyl) hydrogen phosphate;hydride
CID 174748805
2-[2-[2-[hydroxy-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phosphoryl]oxyethoxy]ethoxy]ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] hydrogen phosphate
CID 101208825
[4-[2-(4-dimethoxyphosphoryloxyphenyl)propan-2-yl]phenyl] dimethyl phosphate
CID 123731391
bis[4-(trichloromethyl)phenyl] hydrogen phosphate
CID 87933742
N-[[4-[2-[4-bis[bis(prop-2-enyl)amino]phosphoryloxyphenyl]propan-2-yl]phenoxy]-[bis(prop-2-enyl)amino]phosphoryl]-N-prop-2-enylprop-2-en-1-amine
CID 102152569
[3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 88981222
3-[4-[2-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]propan-2-yl]phenoxy]-3-methylbutan-1-ol
CID 142891336
1-tert-butyl-4-[chloro(methyl)phosphoryl]oxybenzene
CID 71670386
1-[2-[4-[tert-butyl(methyl)phosphoryl]oxyphenyl]propan-2-yl]-4-[(2-methylpropan-2-yl)oxy]benzene
CID 69177598
(4-methylphenyl) 2-methylpropyl hydrogen phosphate
CID 175181889
1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene
CID 91744206

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethylpropyl) [4-[2-[4-[hydroxy-(3-hydroxy-2,2-dimethylpropoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] hydrogen phosphate?
The IUPAC name of (3-hydroxy-2,2-dimethylpropyl) [4-[2-[4-[hydroxy-(3-hydroxy-2,2-dimethylpropoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] hydrogen phosphate (CID 22278044) is (3-hydroxy-2,2-dimethylpropyl) [4-[2-[4-[hydroxy-(3-hydroxy-2,2-dimethylpropoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] hydrogen phosphate.
What is the SMILES notation for (3-hydroxy-2,2-dimethylpropyl) [4-[2-[4-[hydroxy-(3-hydroxy-2,2-dimethylpropoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] hydrogen phosphate?
The canonical SMILES for (3-hydroxy-2,2-dimethylpropyl) [4-[2-[4-[hydroxy-(3-hydroxy-2,2-dimethylpropoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] hydrogen phosphate is CC(C)(CO)COP(=O)(O)Oc1ccc(C(C)(C)c2ccc(OP(=O)(O)OCC(C)(C)CO)cc2)cc1.
What is the InChIKey of (3-hydroxy-2,2-dimethylpropyl) [4-[2-[4-[hydroxy-(3-hydroxy-2,2-dimethylpropoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] hydrogen phosphate?
The InChIKey is KYXNATWWFYBWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O10P2/c1-23(2,15-26)17-32-36(28,29)34-21-11-7-19(8-12-21)25(5,6)20-9-13-22(14-10-20)35-37(30,31)33-18-24(3,4)16-27/h7-14,26-27H,15-18H2,1-6H3,(H,28,29)(H,30,31).
What are the key properties of (3-hydroxy-2,2-dimethylpropyl) [4-[2-[4-[hydroxy-(3-hydroxy-2,2-dimethylpropoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] hydrogen phosphate?
(3-hydroxy-2,2-dimethylpropyl) [4-[2-[4-[hydroxy-(3-hydroxy-2,2-dimethylpropoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] hydrogen phosphate has a molecular weight of 560.52 g/mol, XLogP of 5.04, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylpropyl) [4-[2-[4-[hydroxy-(3-hydroxy-2,2-dimethylpropoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] hydrogen phosphate is sourced from PubChem (CID 22278044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).