[6-methoxy-1-(methoxymethoxy)-3-methylnaphthalen-2-yl]oxyboronic acid

C14H17BO6 — CID 142686309

IUPAC[6-methoxy-1-(methoxymethoxy)-3-methylnaphthalen-2-yl]oxyboronic acid
SMILESCOCOc1c(OB(O)O)c(C)cc2cc(OC)ccc12
InChIInChI=1S/C14H17BO6/c1-9-6-10-7-11(19-3)4-5-12(10)14(20-8-18-2)13(9)21-15(16)17/h4-7,16-17H,8H2,1-3H3
InChIKeyGKIHYQFYPONRHF-UHFFFAOYSA-N
MW292.10 g/mol
LogP1.49
Rot. Bonds6

About [6-methoxy-1-(methoxymethoxy)-3-methylnaphthalen-2-yl]oxyboronic acid

[6-methoxy-1-(methoxymethoxy)-3-methylnaphthalen-2-yl]oxyboronic acid (PubChem CID 142686309) has the molecular formula C14H17BO6 and a molecular weight of 292.10 g/mol. Its IUPAC name is [6-methoxy-1-(methoxymethoxy)-3-methylnaphthalen-2-yl]oxyboronic acid.

Molecular Properties

Compound Name[6-methoxy-1-(methoxymethoxy)-3-methylnaphthalen-2-yl]oxyboronic acid
PubChem CID142686309
Molecular FormulaC14H17BO6
Molecular Weight292.10 g/mol
Exact Mass292.11
IUPAC Name[6-methoxy-1-(methoxymethoxy)-3-methylnaphthalen-2-yl]oxyboronic acid
SMILESCOCOc1c(OB(O)O)c(C)cc2cc(OC)ccc12
InChIInChI=1S/C14H17BO6/c1-9-6-10-7-11(19-3)4-5-12(10)14(20-8-18-2)13(9)21-15(16)17/h4-7,16-17H,8H2,1-3H3
InChIKeyGKIHYQFYPONRHF-UHFFFAOYSA-N
XLogP1.49
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-methoxy-1-(methoxymethoxy)-3-methylnaphthalen-2-yl]oxyboronic acid?
The IUPAC name of [6-methoxy-1-(methoxymethoxy)-3-methylnaphthalen-2-yl]oxyboronic acid (CID 142686309) is [6-methoxy-1-(methoxymethoxy)-3-methylnaphthalen-2-yl]oxyboronic acid.
What is the SMILES notation for [6-methoxy-1-(methoxymethoxy)-3-methylnaphthalen-2-yl]oxyboronic acid?
The canonical SMILES for [6-methoxy-1-(methoxymethoxy)-3-methylnaphthalen-2-yl]oxyboronic acid is COCOc1c(OB(O)O)c(C)cc2cc(OC)ccc12.
What is the InChIKey of [6-methoxy-1-(methoxymethoxy)-3-methylnaphthalen-2-yl]oxyboronic acid?
The InChIKey is GKIHYQFYPONRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BO6/c1-9-6-10-7-11(19-3)4-5-12(10)14(20-8-18-2)13(9)21-15(16)17/h4-7,16-17H,8H2,1-3H3.
What are the key properties of [6-methoxy-1-(methoxymethoxy)-3-methylnaphthalen-2-yl]oxyboronic acid?
[6-methoxy-1-(methoxymethoxy)-3-methylnaphthalen-2-yl]oxyboronic acid has a molecular weight of 292.10 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-1-(methoxymethoxy)-3-methylnaphthalen-2-yl]oxyboronic acid is sourced from PubChem (CID 142686309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).