6-(1-aminonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C16H17NO7 — CID 167530378

IUPAC6-(1-aminonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNc1c(OC2OC(C(=O)O)C(O)C(O)C2O)ccc2ccccc12
InChIInChI=1S/C16H17NO7/c17-10-8-4-2-1-3-7(8)5-6-9(10)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h1-6,11-14,16,18-20H,17H2,(H,21,22)
InChIKeyIPCGDYWLWNXXCW-UHFFFAOYSA-N
MW335.31 g/mol
LogP-0.31
Rot. Bonds3

About 6-(1-aminonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-(1-aminonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 167530378) has the molecular formula C16H17NO7 and a molecular weight of 335.31 g/mol. Its IUPAC name is 6-(1-aminonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-aminonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID167530378
Molecular FormulaC16H17NO7
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name6-(1-aminonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNc1c(OC2OC(C(=O)O)C(O)C(O)C2O)ccc2ccccc12
InChIInChI=1S/C16H17NO7/c17-10-8-4-2-1-3-7(8)5-6-9(10)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h1-6,11-14,16,18-20H,17H2,(H,21,22)
InChIKeyIPCGDYWLWNXXCW-UHFFFAOYSA-N
XLogP-0.31
TPSA142.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-aminonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-(1-aminonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 167530378) is 6-(1-aminonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(1-aminonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(1-aminonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is Nc1c(OC2OC(C(=O)O)C(O)C(O)C2O)ccc2ccccc12.
What is the InChIKey of 6-(1-aminonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is IPCGDYWLWNXXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO7/c17-10-8-4-2-1-3-7(8)5-6-9(10)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h1-6,11-14,16,18-20H,17H2,(H,21,22).
What are the key properties of 6-(1-aminonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-(1-aminonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 335.31 g/mol, XLogP of -0.31, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 167530378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).