[2-[1,1-dihydroxy-2-(3-hydroxyphenyl)butyl]-5-hydroxyphenyl]phosphonic acid

C16H19O7P — CID 57291625

IUPAC[2-[1,1-dihydroxy-2-(3-hydroxyphenyl)butyl]-5-hydroxyphenyl]phosphonic acid
SMILESCCC(c1cccc(O)c1)C(O)(O)c1ccc(O)cc1P(=O)(O)O
InChIInChI=1S/C16H19O7P/c1-2-13(10-4-3-5-11(17)8-10)16(19,20)14-7-6-12(18)9-15(14)24(21,22)23/h3-9,13,17-20H,2H2,1H3,(H2,21,22,23)
InChIKeyDTKQNTZLRDGMQC-UHFFFAOYSA-N
MW354.30 g/mol
LogP1.23
Rot. Bonds5

About [2-[1,1-dihydroxy-2-(3-hydroxyphenyl)butyl]-5-hydroxyphenyl]phosphonic acid

[2-[1,1-dihydroxy-2-(3-hydroxyphenyl)butyl]-5-hydroxyphenyl]phosphonic acid (PubChem CID 57291625) has the molecular formula C16H19O7P and a molecular weight of 354.30 g/mol. Its IUPAC name is [2-[1,1-dihydroxy-2-(3-hydroxyphenyl)butyl]-5-hydroxyphenyl]phosphonic acid.

Molecular Properties

Compound Name[2-[1,1-dihydroxy-2-(3-hydroxyphenyl)butyl]-5-hydroxyphenyl]phosphonic acid
PubChem CID57291625
Molecular FormulaC16H19O7P
Molecular Weight354.30 g/mol
Exact Mass354.09
IUPAC Name[2-[1,1-dihydroxy-2-(3-hydroxyphenyl)butyl]-5-hydroxyphenyl]phosphonic acid
SMILESCCC(c1cccc(O)c1)C(O)(O)c1ccc(O)cc1P(=O)(O)O
InChIInChI=1S/C16H19O7P/c1-2-13(10-4-3-5-11(17)8-10)16(19,20)14-7-6-12(18)9-15(14)24(21,22)23/h3-9,13,17-20H,2H2,1H3,(H2,21,22,23)
InChIKeyDTKQNTZLRDGMQC-UHFFFAOYSA-N
XLogP1.23
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.30
LogP ≤ 51.23
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-(3-hydroxyphenyl)butyl]-5-hydroxyphenyl]phosphonic acid?
The IUPAC name of [2-[1,1-dihydroxy-2-(3-hydroxyphenyl)butyl]-5-hydroxyphenyl]phosphonic acid (CID 57291625) is [2-[1,1-dihydroxy-2-(3-hydroxyphenyl)butyl]-5-hydroxyphenyl]phosphonic acid.
What is the SMILES notation for [2-[1,1-dihydroxy-2-(3-hydroxyphenyl)butyl]-5-hydroxyphenyl]phosphonic acid?
The canonical SMILES for [2-[1,1-dihydroxy-2-(3-hydroxyphenyl)butyl]-5-hydroxyphenyl]phosphonic acid is CCC(c1cccc(O)c1)C(O)(O)c1ccc(O)cc1P(=O)(O)O.
What is the InChIKey of [2-[1,1-dihydroxy-2-(3-hydroxyphenyl)butyl]-5-hydroxyphenyl]phosphonic acid?
The InChIKey is DTKQNTZLRDGMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O7P/c1-2-13(10-4-3-5-11(17)8-10)16(19,20)14-7-6-12(18)9-15(14)24(21,22)23/h3-9,13,17-20H,2H2,1H3,(H2,21,22,23).
What are the key properties of [2-[1,1-dihydroxy-2-(3-hydroxyphenyl)butyl]-5-hydroxyphenyl]phosphonic acid?
[2-[1,1-dihydroxy-2-(3-hydroxyphenyl)butyl]-5-hydroxyphenyl]phosphonic acid has a molecular weight of 354.30 g/mol, XLogP of 1.23, 5 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-(3-hydroxyphenyl)butyl]-5-hydroxyphenyl]phosphonic acid is sourced from PubChem (CID 57291625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).