5-methoxy-2,2-dimethyl-8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-benzodioxin-4-one

C24H31BO6 — CID 140830422

IUPAC5-methoxy-2,2-dimethyl-8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-benzodioxin-4-one
SMILESCOc1ccc(C2C3C=CC(C3)C2B2OC(C)(C)C(C)(C)O2)c2c1C(=O)OC(C)(C)O2
InChIInChI=1S/C24H31BO6/c1-22(2)23(3,4)31-25(30-22)19-14-9-8-13(12-14)17(19)15-10-11-16(27-7)18-20(15)28-24(5,6)29-21(18)26/h8-11,13-14,17,19H,12H2,1-7H3
InChIKeyLHDOFPMYFNFNBQ-UHFFFAOYSA-N
MW426.32 g/mol
LogP4.73
Rot. Bonds3

About 5-methoxy-2,2-dimethyl-8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-benzodioxin-4-one

5-methoxy-2,2-dimethyl-8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-benzodioxin-4-one (PubChem CID 140830422) has the molecular formula C24H31BO6 and a molecular weight of 426.32 g/mol. Its IUPAC name is 5-methoxy-2,2-dimethyl-8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name5-methoxy-2,2-dimethyl-8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-benzodioxin-4-one
PubChem CID140830422
Molecular FormulaC24H31BO6
Molecular Weight426.32 g/mol
Exact Mass426.22
IUPAC Name5-methoxy-2,2-dimethyl-8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-benzodioxin-4-one
SMILESCOc1ccc(C2C3C=CC(C3)C2B2OC(C)(C)C(C)(C)O2)c2c1C(=O)OC(C)(C)O2
InChIInChI=1S/C24H31BO6/c1-22(2)23(3,4)31-25(30-22)19-14-9-8-13(12-14)17(19)15-10-11-16(27-7)18-20(15)28-24(5,6)29-21(18)26/h8-11,13-14,17,19H,12H2,1-7H3
InChIKeyLHDOFPMYFNFNBQ-UHFFFAOYSA-N
XLogP4.73
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,2-dimethyl-8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-benzodioxin-4-one?
The IUPAC name of 5-methoxy-2,2-dimethyl-8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-benzodioxin-4-one (CID 140830422) is 5-methoxy-2,2-dimethyl-8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-benzodioxin-4-one.
What is the SMILES notation for 5-methoxy-2,2-dimethyl-8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-benzodioxin-4-one?
The canonical SMILES for 5-methoxy-2,2-dimethyl-8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-benzodioxin-4-one is COc1ccc(C2C3C=CC(C3)C2B2OC(C)(C)C(C)(C)O2)c2c1C(=O)OC(C)(C)O2.
What is the InChIKey of 5-methoxy-2,2-dimethyl-8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-benzodioxin-4-one?
The InChIKey is LHDOFPMYFNFNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BO6/c1-22(2)23(3,4)31-25(30-22)19-14-9-8-13(12-14)17(19)15-10-11-16(27-7)18-20(15)28-24(5,6)29-21(18)26/h8-11,13-14,17,19H,12H2,1-7H3.
What are the key properties of 5-methoxy-2,2-dimethyl-8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-benzodioxin-4-one?
5-methoxy-2,2-dimethyl-8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-benzodioxin-4-one has a molecular weight of 426.32 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,2-dimethyl-8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-benzodioxin-4-one is sourced from PubChem (CID 140830422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).