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

C15H18NO8P — CID 22673493

IUPAC[[6-[1,1-dihydroxy-3-(3-hydroxyphenyl)propyl]-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)CCc1cccc(O)c1
InChIInChI=1S/C15H18NO8P/c17-10-3-1-2-9(6-10)4-5-15(20,21)14-12(16-25(22,23)24)7-11(18)8-13(14)19/h1-3,6-8,14,17-18,20-21H,4-5H2,(H3,16,22,23,24)
InChIKeyCWJHDQZZDLUWRN-UHFFFAOYSA-N
MW371.28 g/mol
LogP0.21
Rot. Bonds6

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

[[6-[1,1-dihydroxy-3-(3-hydroxyphenyl)propyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (PubChem CID 22673493) has the molecular formula C15H18NO8P and a molecular weight of 371.28 g/mol. Its IUPAC name is [[6-[1,1-dihydroxy-3-(3-hydroxyphenyl)propyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.

Molecular Properties

Compound Name[[6-[1,1-dihydroxy-3-(3-hydroxyphenyl)propyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
PubChem CID22673493
Molecular FormulaC15H18NO8P
Molecular Weight371.28 g/mol
Exact Mass371.08
IUPAC Name[[6-[1,1-dihydroxy-3-(3-hydroxyphenyl)propyl]-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)CCc1cccc(O)c1
InChIInChI=1S/C15H18NO8P/c17-10-3-1-2-9(6-10)4-5-15(20,21)14-12(16-25(22,23)24)7-11(18)8-13(14)19/h1-3,6-8,14,17-18,20-21H,4-5H2,(H3,16,22,23,24)
InChIKeyCWJHDQZZDLUWRN-UHFFFAOYSA-N
XLogP0.21
TPSA167.55 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.28
LogP ≤ 50.21
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-(3-hydroxyphenyl)propyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The IUPAC name of [[6-[1,1-dihydroxy-3-(3-hydroxyphenyl)propyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (CID 22673493) is [[6-[1,1-dihydroxy-3-(3-hydroxyphenyl)propyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.
What is the SMILES notation for [[6-[1,1-dihydroxy-3-(3-hydroxyphenyl)propyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The canonical SMILES for [[6-[1,1-dihydroxy-3-(3-hydroxyphenyl)propyl]-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)CCc1cccc(O)c1.
What is the InChIKey of [[6-[1,1-dihydroxy-3-(3-hydroxyphenyl)propyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
The InChIKey is CWJHDQZZDLUWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO8P/c17-10-3-1-2-9(6-10)4-5-15(20,21)14-12(16-25(22,23)24)7-11(18)8-13(14)19/h1-3,6-8,14,17-18,20-21H,4-5H2,(H3,16,22,23,24).
What are the key properties of [[6-[1,1-dihydroxy-3-(3-hydroxyphenyl)propyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?
[[6-[1,1-dihydroxy-3-(3-hydroxyphenyl)propyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid has a molecular weight of 371.28 g/mol, XLogP of 0.21, 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-(3-hydroxyphenyl)propyl]-3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid is sourced from PubChem (CID 22673493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).