(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C23H33BO4 — CID 154712343

IUPAC(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCC12CCC(C1)C(C)(C)C2OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C23H33BO4/c1-20(2)16-12-13-23(7,14-16)19(20)26-18(25)15-8-10-17(11-9-15)24-27-21(3,4)22(5,6)28-24/h8-11,16,19H,12-14H2,1-7H3
InChIKeyCOADRCROBCRPGR-UHFFFAOYSA-N
MW384.33 g/mol
LogP4.36
Rot. Bonds3

About (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 154712343) has the molecular formula C23H33BO4 and a molecular weight of 384.33 g/mol. Its IUPAC name is (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Name(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID154712343
Molecular FormulaC23H33BO4
Molecular Weight384.33 g/mol
Exact Mass384.25
IUPAC Name(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCC12CCC(C1)C(C)(C)C2OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C23H33BO4/c1-20(2)16-12-13-23(7,14-16)19(20)26-18(25)15-8-10-17(11-9-15)24-27-21(3,4)22(5,6)28-24/h8-11,16,19H,12-14H2,1-7H3
InChIKeyCOADRCROBCRPGR-UHFFFAOYSA-N
XLogP4.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 154712343) is (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CC12CCC(C1)C(C)(C)C2OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is COADRCROBCRPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BO4/c1-20(2)16-12-13-23(7,14-16)19(20)26-18(25)15-8-10-17(11-9-15)24-27-21(3,4)22(5,6)28-24/h8-11,16,19H,12-14H2,1-7H3.
What are the key properties of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 384.33 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 154712343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).