[5-hydroxy-2-[1-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate

C16H19O6P — CID 70147900

IUPAC[5-hydroxy-2-[1-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate
SMILESCCCC(c1cccc(O)c1)c1ccc(O)cc1OP(=O)(O)O
InChIInChI=1S/C16H19O6P/c1-2-4-14(11-5-3-6-12(17)9-11)15-8-7-13(18)10-16(15)22-23(19,20)21/h3,5-10,14,17-18H,2,4H2,1H3,(H2,19,20,21)
InChIKeyNJODCYSBMXYWNA-UHFFFAOYSA-N
MW338.30 g/mol
LogP3.50
Rot. Bonds6

About [5-hydroxy-2-[1-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate

[5-hydroxy-2-[1-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate (PubChem CID 70147900) has the molecular formula C16H19O6P and a molecular weight of 338.30 g/mol. Its IUPAC name is [5-hydroxy-2-[1-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-hydroxy-2-[1-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate
PubChem CID70147900
Molecular FormulaC16H19O6P
Molecular Weight338.30 g/mol
Exact Mass338.09
IUPAC Name[5-hydroxy-2-[1-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate
SMILESCCCC(c1cccc(O)c1)c1ccc(O)cc1OP(=O)(O)O
InChIInChI=1S/C16H19O6P/c1-2-4-14(11-5-3-6-12(17)9-11)15-8-7-13(18)10-16(15)22-23(19,20)21/h3,5-10,14,17-18H,2,4H2,1H3,(H2,19,20,21)
InChIKeyNJODCYSBMXYWNA-UHFFFAOYSA-N
XLogP3.50
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-hydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate
CID 22673972
[5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate
CID 22673661
[5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate
CID 22673898
[3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate
CID 22674028
[2,3-di(pentan-2-yl)phenyl] dihydrogen phosphate
CID 22497485
[5-hydroxy-2-[2-(4-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate
CID 22673753
(7-hydroxynaphthalen-1-yl) dihydrogen phosphate
CID 153322561
3-[(1S,2R)-1-amino-2-hydroxypentyl]phenol;hydrochloride
CID 171162121
[3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate
CID 70148143
methylcarbamic acid;3-pentan-2-ylphenol
CID 174607568
5-(1-phenylbutyl)benzene-1,3-diol
CID 151074904
3-octan-4-ylphenol
CID 54137408

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-[1-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate?
The IUPAC name of [5-hydroxy-2-[1-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate (CID 70147900) is [5-hydroxy-2-[1-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [5-hydroxy-2-[1-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [5-hydroxy-2-[1-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate is CCCC(c1cccc(O)c1)c1ccc(O)cc1OP(=O)(O)O.
What is the InChIKey of [5-hydroxy-2-[1-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate?
The InChIKey is NJODCYSBMXYWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O6P/c1-2-4-14(11-5-3-6-12(17)9-11)15-8-7-13(18)10-16(15)22-23(19,20)21/h3,5-10,14,17-18H,2,4H2,1H3,(H2,19,20,21).
What are the key properties of [5-hydroxy-2-[1-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate?
[5-hydroxy-2-[1-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate has a molecular weight of 338.30 g/mol, XLogP of 3.50, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-[1-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 70147900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).