[[6-[1,1-dihydroxy-2-(3-hydroxyphenyl)ethyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid

C14H16NO8P — CID 22673574

IUPAC[[6-[1,1-dihydroxy-2-(3-hydroxyphenyl)ethyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
SMILESO=C1C=C(O)C=C(NP(=O)(O)O)C1C(O)(O)Cc1cccc(O)c1
InChIInChI=1S/C14H16NO8P/c16-9-3-1-2-8(4-9)7-14(19,20)13-11(15-24(21,22)23)5-10(17)6-12(13)18/h1-6,13,16-17,19-20H,7H2,(H3,15,21,22,23)
InChIKeyMTGDISZGZLHAPF-UHFFFAOYSA-N
MW357.26 g/mol
LogP-0.18
Rot. Bonds5

About [[6-[1,1-dihydroxy-2-(3-hydroxyphenyl)ethyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid

[[6-[1,1-dihydroxy-2-(3-hydroxyphenyl)ethyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (PubChem CID 22673574) has the molecular formula C14H16NO8P and a molecular weight of 357.26 g/mol. Its IUPAC name is [[6-[1,1-dihydroxy-2-(3-hydroxyphenyl)ethyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.

Molecular Properties

Compound Name[[6-[1,1-dihydroxy-2-(3-hydroxyphenyl)ethyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
PubChem CID22673574
Molecular FormulaC14H16NO8P
Molecular Weight357.26 g/mol
Exact Mass357.06
IUPAC Name[[6-[1,1-dihydroxy-2-(3-hydroxyphenyl)ethyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
SMILESO=C1C=C(O)C=C(NP(=O)(O)O)C1C(O)(O)Cc1cccc(O)c1
InChIInChI=1S/C14H16NO8P/c16-9-3-1-2-8(4-9)7-14(19,20)13-11(15-24(21,22)23)5-10(17)6-12(13)18/h1-6,13,16-17,19-20H,7H2,(H3,15,21,22,23)
InChIKeyMTGDISZGZLHAPF-UHFFFAOYSA-N
XLogP-0.18
TPSA167.55 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.26
LogP ≤ 5-0.18
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-2-(3-hydroxyphenyl)ethyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The IUPAC name of [[6-[1,1-dihydroxy-2-(3-hydroxyphenyl)ethyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (CID 22673574) is [[6-[1,1-dihydroxy-2-(3-hydroxyphenyl)ethyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.
What is the SMILES notation for [[6-[1,1-dihydroxy-2-(3-hydroxyphenyl)ethyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The canonical SMILES for [[6-[1,1-dihydroxy-2-(3-hydroxyphenyl)ethyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid is O=C1C=C(O)C=C(NP(=O)(O)O)C1C(O)(O)Cc1cccc(O)c1.
What is the InChIKey of [[6-[1,1-dihydroxy-2-(3-hydroxyphenyl)ethyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The InChIKey is MTGDISZGZLHAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO8P/c16-9-3-1-2-8(4-9)7-14(19,20)13-11(15-24(21,22)23)5-10(17)6-12(13)18/h1-6,13,16-17,19-20H,7H2,(H3,15,21,22,23).
What are the key properties of [[6-[1,1-dihydroxy-2-(3-hydroxyphenyl)ethyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
[[6-[1,1-dihydroxy-2-(3-hydroxyphenyl)ethyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid has a molecular weight of 357.26 g/mol, XLogP of -0.18, 5 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[1,1-dihydroxy-2-(3-hydroxyphenyl)ethyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid is sourced from PubChem (CID 22673574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).