[[3-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid

C16H20NO7P — CID 22673802

IUPAC[[3-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
SMILESCC(CC(O)C1C(=O)C=C(O)C=C1NP(=O)(O)O)c1ccc(O)cc1
InChIInChI=1S/C16H20NO7P/c1-9(10-2-4-11(18)5-3-10)6-14(20)16-13(17-25(22,23)24)7-12(19)8-15(16)21/h2-5,7-9,14,16,18-20H,6H2,1H3,(H3,17,22,23,24)
InChIKeyOCPMSOSPCMIRIE-UHFFFAOYSA-N
MW369.31 g/mol
LogP1.45
Rot. Bonds6

About [[3-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid

[[3-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (PubChem CID 22673802) has the molecular formula C16H20NO7P and a molecular weight of 369.31 g/mol. Its IUPAC name is [[3-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.

Molecular Properties

Compound Name[[3-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
PubChem CID22673802
Molecular FormulaC16H20NO7P
Molecular Weight369.31 g/mol
Exact Mass369.10
IUPAC Name[[3-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
SMILESCC(CC(O)C1C(=O)C=C(O)C=C1NP(=O)(O)O)c1ccc(O)cc1
InChIInChI=1S/C16H20NO7P/c1-9(10-2-4-11(18)5-3-10)6-14(20)16-13(17-25(22,23)24)7-12(19)8-15(16)21/h2-5,7-9,14,16,18-20H,6H2,1H3,(H3,17,22,23,24)
InChIKeyOCPMSOSPCMIRIE-UHFFFAOYSA-N
XLogP1.45
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.31
LogP ≤ 51.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The IUPAC name of [[3-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (CID 22673802) is [[3-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.
What is the SMILES notation for [[3-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The canonical SMILES for [[3-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid is CC(CC(O)C1C(=O)C=C(O)C=C1NP(=O)(O)O)c1ccc(O)cc1.
What is the InChIKey of [[3-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The InChIKey is OCPMSOSPCMIRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO7P/c1-9(10-2-4-11(18)5-3-10)6-14(20)16-13(17-25(22,23)24)7-12(19)8-15(16)21/h2-5,7-9,14,16,18-20H,6H2,1H3,(H3,17,22,23,24).
What are the key properties of [[3-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
[[3-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid has a molecular weight of 369.31 g/mol, XLogP of 1.45, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid is sourced from PubChem (CID 22673802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).