6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-6-oxohexanoic acid

C15H17NO6 — CID 91029094

IUPAC6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C15H17NO6/c17-10(18)3-1-2-4-11(19)22-16-14(20)12-8-5-6-9(7-8)13(12)15(16)21/h5-6,8-9,20-21H,1-4,7H2,(H,17,18)
InChIKeySJPLVVHXJGAXGL-UHFFFAOYSA-N
MW307.30 g/mol
LogP1.64
Rot. Bonds6

About 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-6-oxohexanoic acid

6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-6-oxohexanoic acid (PubChem CID 91029094) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-6-oxohexanoic acid
PubChem CID91029094
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C15H17NO6/c17-10(18)3-1-2-4-11(19)22-16-14(20)12-8-5-6-9(7-8)13(12)15(16)21/h5-6,8-9,20-21H,1-4,7H2,(H,17,18)
InChIKeySJPLVVHXJGAXGL-UHFFFAOYSA-N
XLogP1.64
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-6-oxohexanoic acid?
The IUPAC name of 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-6-oxohexanoic acid (CID 91029094) is 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-6-oxohexanoic acid is O=C(O)CCCCC(=O)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-6-oxohexanoic acid?
The InChIKey is SJPLVVHXJGAXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6/c17-10(18)3-1-2-4-11(19)22-16-14(20)12-8-5-6-9(7-8)13(12)15(16)21/h5-6,8-9,20-21H,1-4,7H2,(H,17,18).
What are the key properties of 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-6-oxohexanoic acid?
6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-6-oxohexanoic acid has a molecular weight of 307.30 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-6-oxohexanoic acid is sourced from PubChem (CID 91029094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).