[2-[1,1-dihydroxy-2-(4-hydroxyphenyl)propyl]-3-hydroxyphenyl]phosphonic acid

C15H17O7P — CID 57302754

IUPAC[2-[1,1-dihydroxy-2-(4-hydroxyphenyl)propyl]-3-hydroxyphenyl]phosphonic acid
SMILESCC(c1ccc(O)cc1)C(O)(O)c1c(O)cccc1P(=O)(O)O
InChIInChI=1S/C15H17O7P/c1-9(10-5-7-11(16)8-6-10)15(18,19)14-12(17)3-2-4-13(14)23(20,21)22/h2-9,16-19H,1H3,(H2,20,21,22)
InChIKeyFWPJPEGKVNLVRM-UHFFFAOYSA-N
MW340.27 g/mol
LogP0.84
Rot. Bonds4

About [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)propyl]-3-hydroxyphenyl]phosphonic acid

[2-[1,1-dihydroxy-2-(4-hydroxyphenyl)propyl]-3-hydroxyphenyl]phosphonic acid (PubChem CID 57302754) has the molecular formula C15H17O7P and a molecular weight of 340.27 g/mol. Its IUPAC name is [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)propyl]-3-hydroxyphenyl]phosphonic acid.

Molecular Properties

Compound Name[2-[1,1-dihydroxy-2-(4-hydroxyphenyl)propyl]-3-hydroxyphenyl]phosphonic acid
PubChem CID57302754
Molecular FormulaC15H17O7P
Molecular Weight340.27 g/mol
Exact Mass340.07
IUPAC Name[2-[1,1-dihydroxy-2-(4-hydroxyphenyl)propyl]-3-hydroxyphenyl]phosphonic acid
SMILESCC(c1ccc(O)cc1)C(O)(O)c1c(O)cccc1P(=O)(O)O
InChIInChI=1S/C15H17O7P/c1-9(10-5-7-11(16)8-6-10)15(18,19)14-12(17)3-2-4-13(14)23(20,21)22/h2-9,16-19H,1H3,(H2,20,21,22)
InChIKeyFWPJPEGKVNLVRM-UHFFFAOYSA-N
XLogP0.84
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.27
LogP ≤ 50.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)propyl]-3-hydroxyphenyl]phosphonic acid?
The IUPAC name of [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)propyl]-3-hydroxyphenyl]phosphonic acid (CID 57302754) is [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)propyl]-3-hydroxyphenyl]phosphonic acid.
What is the SMILES notation for [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)propyl]-3-hydroxyphenyl]phosphonic acid?
The canonical SMILES for [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)propyl]-3-hydroxyphenyl]phosphonic acid is CC(c1ccc(O)cc1)C(O)(O)c1c(O)cccc1P(=O)(O)O.
What is the InChIKey of [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)propyl]-3-hydroxyphenyl]phosphonic acid?
The InChIKey is FWPJPEGKVNLVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17O7P/c1-9(10-5-7-11(16)8-6-10)15(18,19)14-12(17)3-2-4-13(14)23(20,21)22/h2-9,16-19H,1H3,(H2,20,21,22).
What are the key properties of [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)propyl]-3-hydroxyphenyl]phosphonic acid?
[2-[1,1-dihydroxy-2-(4-hydroxyphenyl)propyl]-3-hydroxyphenyl]phosphonic acid has a molecular weight of 340.27 g/mol, XLogP of 0.84, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,1-dihydroxy-2-(4-hydroxyphenyl)propyl]-3-hydroxyphenyl]phosphonic acid is sourced from PubChem (CID 57302754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).