5-methoxy-2,2-dimethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxolan-3-yl]-1,3-benzodioxin-4-one

C21H29BO7 — CID 145433009

IUPAC5-methoxy-2,2-dimethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxolan-3-yl]-1,3-benzodioxin-4-one
SMILESCOc1ccc(C2COCC2B2OC(C)(C)C(C)(C)O2)c2c1C(=O)OC(C)(C)O2
InChIInChI=1S/C21H29BO7/c1-19(2)20(3,4)29-22(28-19)14-11-25-10-13(14)12-8-9-15(24-7)16-17(12)26-21(5,6)27-18(16)23/h8-9,13-14H,10-11H2,1-7H3
InChIKeyUHKINMNMLVTHDM-UHFFFAOYSA-N
MW404.27 g/mol
LogP3.56
Rot. Bonds3

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

5-methoxy-2,2-dimethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxolan-3-yl]-1,3-benzodioxin-4-one (PubChem CID 145433009) has the molecular formula C21H29BO7 and a molecular weight of 404.27 g/mol. Its IUPAC name is 5-methoxy-2,2-dimethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxolan-3-yl]-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name5-methoxy-2,2-dimethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxolan-3-yl]-1,3-benzodioxin-4-one
PubChem CID145433009
Molecular FormulaC21H29BO7
Molecular Weight404.27 g/mol
Exact Mass404.20
IUPAC Name5-methoxy-2,2-dimethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxolan-3-yl]-1,3-benzodioxin-4-one
SMILESCOc1ccc(C2COCC2B2OC(C)(C)C(C)(C)O2)c2c1C(=O)OC(C)(C)O2
InChIInChI=1S/C21H29BO7/c1-19(2)20(3,4)29-22(28-19)14-11-25-10-13(14)12-8-9-15(24-7)16-17(12)26-21(5,6)27-18(16)23/h8-9,13-14H,10-11H2,1-7H3
InChIKeyUHKINMNMLVTHDM-UHFFFAOYSA-N
XLogP3.56
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-methoxy-2,2-dimethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxolan-3-yl]-1,3-benzodioxin-4-one?
The IUPAC name of 5-methoxy-2,2-dimethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxolan-3-yl]-1,3-benzodioxin-4-one (CID 145433009) is 5-methoxy-2,2-dimethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxolan-3-yl]-1,3-benzodioxin-4-one.
What is the SMILES notation for 5-methoxy-2,2-dimethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxolan-3-yl]-1,3-benzodioxin-4-one?
The canonical SMILES for 5-methoxy-2,2-dimethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxolan-3-yl]-1,3-benzodioxin-4-one is COc1ccc(C2COCC2B2OC(C)(C)C(C)(C)O2)c2c1C(=O)OC(C)(C)O2.
What is the InChIKey of 5-methoxy-2,2-dimethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxolan-3-yl]-1,3-benzodioxin-4-one?
The InChIKey is UHKINMNMLVTHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BO7/c1-19(2)20(3,4)29-22(28-19)14-11-25-10-13(14)12-8-9-15(24-7)16-17(12)26-21(5,6)27-18(16)23/h8-9,13-14H,10-11H2,1-7H3.
What are the key properties of 5-methoxy-2,2-dimethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxolan-3-yl]-1,3-benzodioxin-4-one?
5-methoxy-2,2-dimethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxolan-3-yl]-1,3-benzodioxin-4-one has a molecular weight of 404.27 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,2-dimethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxolan-3-yl]-1,3-benzodioxin-4-one is sourced from PubChem (CID 145433009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).