[5-hydroxy-2-[1-hydroxy-3-(3-hydroxyphenyl)propyl]phenyl]phosphonic acid

C15H17O6P — CID 57234330

IUPAC[5-hydroxy-2-[1-hydroxy-3-(3-hydroxyphenyl)propyl]phenyl]phosphonic acid
SMILESO=P(O)(O)c1cc(O)ccc1C(O)CCc1cccc(O)c1
InChIInChI=1S/C15H17O6P/c16-11-3-1-2-10(8-11)4-7-14(18)13-6-5-12(17)9-15(13)22(19,20)21/h1-3,5-6,8-9,14,16-18H,4,7H2,(H2,19,20,21)
InChIKeyQKISUHCIUWAWCJ-UHFFFAOYSA-N
MW324.27 g/mol
LogP1.57
Rot. Bonds5

About [5-hydroxy-2-[1-hydroxy-3-(3-hydroxyphenyl)propyl]phenyl]phosphonic acid

[5-hydroxy-2-[1-hydroxy-3-(3-hydroxyphenyl)propyl]phenyl]phosphonic acid (PubChem CID 57234330) has the molecular formula C15H17O6P and a molecular weight of 324.27 g/mol. Its IUPAC name is [5-hydroxy-2-[1-hydroxy-3-(3-hydroxyphenyl)propyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[5-hydroxy-2-[1-hydroxy-3-(3-hydroxyphenyl)propyl]phenyl]phosphonic acid
PubChem CID57234330
Molecular FormulaC15H17O6P
Molecular Weight324.27 g/mol
Exact Mass324.08
IUPAC Name[5-hydroxy-2-[1-hydroxy-3-(3-hydroxyphenyl)propyl]phenyl]phosphonic acid
SMILESO=P(O)(O)c1cc(O)ccc1C(O)CCc1cccc(O)c1
InChIInChI=1S/C15H17O6P/c16-11-3-1-2-10(8-11)4-7-14(18)13-6-5-12(17)9-15(13)22(19,20)21/h1-3,5-6,8-9,14,16-18H,4,7H2,(H2,19,20,21)
InChIKeyQKISUHCIUWAWCJ-UHFFFAOYSA-N
XLogP1.57
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-[1-hydroxy-3-(3-hydroxyphenyl)propyl]phenyl]phosphonic acid?
The IUPAC name of [5-hydroxy-2-[1-hydroxy-3-(3-hydroxyphenyl)propyl]phenyl]phosphonic acid (CID 57234330) is [5-hydroxy-2-[1-hydroxy-3-(3-hydroxyphenyl)propyl]phenyl]phosphonic acid.
What is the SMILES notation for [5-hydroxy-2-[1-hydroxy-3-(3-hydroxyphenyl)propyl]phenyl]phosphonic acid?
The canonical SMILES for [5-hydroxy-2-[1-hydroxy-3-(3-hydroxyphenyl)propyl]phenyl]phosphonic acid is O=P(O)(O)c1cc(O)ccc1C(O)CCc1cccc(O)c1.
What is the InChIKey of [5-hydroxy-2-[1-hydroxy-3-(3-hydroxyphenyl)propyl]phenyl]phosphonic acid?
The InChIKey is QKISUHCIUWAWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17O6P/c16-11-3-1-2-10(8-11)4-7-14(18)13-6-5-12(17)9-15(13)22(19,20)21/h1-3,5-6,8-9,14,16-18H,4,7H2,(H2,19,20,21).
What are the key properties of [5-hydroxy-2-[1-hydroxy-3-(3-hydroxyphenyl)propyl]phenyl]phosphonic acid?
[5-hydroxy-2-[1-hydroxy-3-(3-hydroxyphenyl)propyl]phenyl]phosphonic acid has a molecular weight of 324.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-[1-hydroxy-3-(3-hydroxyphenyl)propyl]phenyl]phosphonic acid is sourced from PubChem (CID 57234330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).