[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] 3,4,5-trihydroxybenzoate

C22H17NO7 — CID 123321362

IUPAC[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] 3,4,5-trihydroxybenzoate
SMILESO=C(Oc1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C22H17NO7/c24-15-8-12(9-16(25)19(15)26)22(29)30-14-5-3-13(4-6-14)23-20(27)17-10-1-2-11(7-10)18(17)21(23)28/h1-6,8-11,24-28H,7H2
InChIKeyVHIRIFFALJFZSA-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.37
Rot. Bonds3

About [4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] 3,4,5-trihydroxybenzoate

[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] 3,4,5-trihydroxybenzoate (PubChem CID 123321362) has the molecular formula C22H17NO7 and a molecular weight of 407.38 g/mol. Its IUPAC name is [4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] 3,4,5-trihydroxybenzoate
PubChem CID123321362
Molecular FormulaC22H17NO7
Molecular Weight407.38 g/mol
Exact Mass407.10
IUPAC Name[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] 3,4,5-trihydroxybenzoate
SMILESO=C(Oc1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C22H17NO7/c24-15-8-12(9-16(25)19(15)26)22(29)30-14-5-3-13(4-6-14)23-20(27)17-10-1-2-11(7-10)18(17)21(23)28/h1-6,8-11,24-28H,7H2
InChIKeyVHIRIFFALJFZSA-UHFFFAOYSA-N
XLogP3.37
TPSA132.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] 3,4,5-trihydroxybenzoate (CID 123321362) is [4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] 3,4,5-trihydroxybenzoate is O=C(Oc1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)cc1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] 3,4,5-trihydroxybenzoate?
The InChIKey is VHIRIFFALJFZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO7/c24-15-8-12(9-16(25)19(15)26)22(29)30-14-5-3-13(4-6-14)23-20(27)17-10-1-2-11(7-10)18(17)21(23)28/h1-6,8-11,24-28H,7H2.
What are the key properties of [4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] 3,4,5-trihydroxybenzoate?
[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] 3,4,5-trihydroxybenzoate has a molecular weight of 407.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 123321362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).