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

C16H20NO8P — CID 22673504

IUPAC[[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
SMILESCC(CC(O)(O)C1C(=O)C=C(O)C=C1NP(=O)(O)O)c1ccc(O)cc1
InChIInChI=1S/C16H20NO8P/c1-9(10-2-4-11(18)5-3-10)8-16(21,22)15-13(17-26(23,24)25)6-12(19)7-14(15)20/h2-7,9,15,18-19,21-22H,8H2,1H3,(H3,17,23,24,25)
InChIKeyBXNCPGFJMGQKRV-UHFFFAOYSA-N
MW385.31 g/mol
LogP0.77
Rot. Bonds6

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

[[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (PubChem CID 22673504) has the molecular formula C16H20NO8P and a molecular weight of 385.31 g/mol. Its IUPAC name is [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.

Molecular Properties

Compound Name[[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
PubChem CID22673504
Molecular FormulaC16H20NO8P
Molecular Weight385.31 g/mol
Exact Mass385.09
IUPAC Name[[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
SMILESCC(CC(O)(O)C1C(=O)C=C(O)C=C1NP(=O)(O)O)c1ccc(O)cc1
InChIInChI=1S/C16H20NO8P/c1-9(10-2-4-11(18)5-3-10)8-16(21,22)15-13(17-26(23,24)25)6-12(19)7-14(15)20/h2-7,9,15,18-19,21-22H,8H2,1H3,(H3,17,23,24,25)
InChIKeyBXNCPGFJMGQKRV-UHFFFAOYSA-N
XLogP0.77
TPSA167.55 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.31
LogP ≤ 50.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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 [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The IUPAC name of [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (CID 22673504) is [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.
What is the SMILES notation for [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The canonical SMILES for [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid is CC(CC(O)(O)C1C(=O)C=C(O)C=C1NP(=O)(O)O)c1ccc(O)cc1.
What is the InChIKey of [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The InChIKey is BXNCPGFJMGQKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO8P/c1-9(10-2-4-11(18)5-3-10)8-16(21,22)15-13(17-26(23,24)25)6-12(19)7-14(15)20/h2-7,9,15,18-19,21-22H,8H2,1H3,(H3,17,23,24,25).
What are the key properties of [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
[[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid has a molecular weight of 385.31 g/mol, XLogP of 0.77, 6 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid is sourced from PubChem (CID 22673504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).