[6-[4-(hydroxymethyl)-3-(1-tricyclo[5.3.1.04,9]undecanyl)phenyl]naphthalen-2-yl]boronic acid

C28H31BO3 — CID 143422751

IUPAC[6-[4-(hydroxymethyl)-3-(1-tricyclo[5.3.1.04,9]undecanyl)phenyl]naphthalen-2-yl]boronic acid
SMILESOCc1ccc(-c2ccc3cc(B(O)O)ccc3c2)cc1C12CCC3CCC(CC3C1)C2
InChIInChI=1S/C28H31BO3/c30-17-24-6-5-23(20-3-4-22-13-26(29(31)32)8-7-21(22)12-20)14-27(24)28-10-9-19-2-1-18(15-28)11-25(19)16-28/h3-8,12-14,18-19,25,30-32H,1-2,9-11,15-17H2
InChIKeyXGUUDUSUOFSYFX-UHFFFAOYSA-N
MW426.37 g/mol
LogP4.54
Rot. Bonds4

About [6-[4-(hydroxymethyl)-3-(1-tricyclo[5.3.1.04,9]undecanyl)phenyl]naphthalen-2-yl]boronic acid

[6-[4-(hydroxymethyl)-3-(1-tricyclo[5.3.1.04,9]undecanyl)phenyl]naphthalen-2-yl]boronic acid (PubChem CID 143422751) has the molecular formula C28H31BO3 and a molecular weight of 426.37 g/mol. Its IUPAC name is [6-[4-(hydroxymethyl)-3-(1-tricyclo[5.3.1.04,9]undecanyl)phenyl]naphthalen-2-yl]boronic acid.

Molecular Properties

Compound Name[6-[4-(hydroxymethyl)-3-(1-tricyclo[5.3.1.04,9]undecanyl)phenyl]naphthalen-2-yl]boronic acid
PubChem CID143422751
Molecular FormulaC28H31BO3
Molecular Weight426.37 g/mol
Exact Mass426.24
IUPAC Name[6-[4-(hydroxymethyl)-3-(1-tricyclo[5.3.1.04,9]undecanyl)phenyl]naphthalen-2-yl]boronic acid
SMILESOCc1ccc(-c2ccc3cc(B(O)O)ccc3c2)cc1C12CCC3CCC(CC3C1)C2
InChIInChI=1S/C28H31BO3/c30-17-24-6-5-23(20-3-4-22-13-26(29(31)32)8-7-21(22)12-20)14-27(24)28-10-9-19-2-1-18(15-28)11-25(19)16-28/h3-8,12-14,18-19,25,30-32H,1-2,9-11,15-17H2
InChIKeyXGUUDUSUOFSYFX-UHFFFAOYSA-N
XLogP4.54
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(hydroxymethyl)-3-(1-tricyclo[5.3.1.04,9]undecanyl)phenyl]naphthalen-2-yl]boronic acid?
The IUPAC name of [6-[4-(hydroxymethyl)-3-(1-tricyclo[5.3.1.04,9]undecanyl)phenyl]naphthalen-2-yl]boronic acid (CID 143422751) is [6-[4-(hydroxymethyl)-3-(1-tricyclo[5.3.1.04,9]undecanyl)phenyl]naphthalen-2-yl]boronic acid.
What is the SMILES notation for [6-[4-(hydroxymethyl)-3-(1-tricyclo[5.3.1.04,9]undecanyl)phenyl]naphthalen-2-yl]boronic acid?
The canonical SMILES for [6-[4-(hydroxymethyl)-3-(1-tricyclo[5.3.1.04,9]undecanyl)phenyl]naphthalen-2-yl]boronic acid is OCc1ccc(-c2ccc3cc(B(O)O)ccc3c2)cc1C12CCC3CCC(CC3C1)C2.
What is the InChIKey of [6-[4-(hydroxymethyl)-3-(1-tricyclo[5.3.1.04,9]undecanyl)phenyl]naphthalen-2-yl]boronic acid?
The InChIKey is XGUUDUSUOFSYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BO3/c30-17-24-6-5-23(20-3-4-22-13-26(29(31)32)8-7-21(22)12-20)14-27(24)28-10-9-19-2-1-18(15-28)11-25(19)16-28/h3-8,12-14,18-19,25,30-32H,1-2,9-11,15-17H2.
What are the key properties of [6-[4-(hydroxymethyl)-3-(1-tricyclo[5.3.1.04,9]undecanyl)phenyl]naphthalen-2-yl]boronic acid?
[6-[4-(hydroxymethyl)-3-(1-tricyclo[5.3.1.04,9]undecanyl)phenyl]naphthalen-2-yl]boronic acid has a molecular weight of 426.37 g/mol, XLogP of 4.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(hydroxymethyl)-3-(1-tricyclo[5.3.1.04,9]undecanyl)phenyl]naphthalen-2-yl]boronic acid is sourced from PubChem (CID 143422751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).