[1-(hydroxymethyl)-2-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)cyclopropyl]boronic acid

C15H19BO7 — CID 147184979

IUPAC[1-(hydroxymethyl)-2-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)cyclopropyl]boronic acid
SMILESCOc1ccc(C2CC2(CO)B(O)O)c2c1C(=O)OC(C)(C)O2
InChIInChI=1S/C15H19BO7/c1-14(2)22-12-8(9-6-15(9,7-17)16(19)20)4-5-10(21-3)11(12)13(18)23-14/h4-5,9,17,19-20H,6-7H2,1-3H3
InChIKeyCAHKSBBKVQLYMF-UHFFFAOYSA-N
MW322.12 g/mol
LogP0.67
Rot. Bonds4

About [1-(hydroxymethyl)-2-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)cyclopropyl]boronic acid

[1-(hydroxymethyl)-2-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)cyclopropyl]boronic acid (PubChem CID 147184979) has the molecular formula C15H19BO7 and a molecular weight of 322.12 g/mol. Its IUPAC name is [1-(hydroxymethyl)-2-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)cyclopropyl]boronic acid.

Molecular Properties

Compound Name[1-(hydroxymethyl)-2-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)cyclopropyl]boronic acid
PubChem CID147184979
Molecular FormulaC15H19BO7
Molecular Weight322.12 g/mol
Exact Mass322.12
IUPAC Name[1-(hydroxymethyl)-2-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)cyclopropyl]boronic acid
SMILESCOc1ccc(C2CC2(CO)B(O)O)c2c1C(=O)OC(C)(C)O2
InChIInChI=1S/C15H19BO7/c1-14(2)22-12-8(9-6-15(9,7-17)16(19)20)4-5-10(21-3)11(12)13(18)23-14/h4-5,9,17,19-20H,6-7H2,1-3H3
InChIKeyCAHKSBBKVQLYMF-UHFFFAOYSA-N
XLogP0.67
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 50.67
H-Bond Donors ≤ 53
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 [1-(hydroxymethyl)-2-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)cyclopropyl]boronic acid?
The IUPAC name of [1-(hydroxymethyl)-2-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)cyclopropyl]boronic acid (CID 147184979) is [1-(hydroxymethyl)-2-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)cyclopropyl]boronic acid.
What is the SMILES notation for [1-(hydroxymethyl)-2-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)cyclopropyl]boronic acid?
The canonical SMILES for [1-(hydroxymethyl)-2-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)cyclopropyl]boronic acid is COc1ccc(C2CC2(CO)B(O)O)c2c1C(=O)OC(C)(C)O2.
What is the InChIKey of [1-(hydroxymethyl)-2-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)cyclopropyl]boronic acid?
The InChIKey is CAHKSBBKVQLYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BO7/c1-14(2)22-12-8(9-6-15(9,7-17)16(19)20)4-5-10(21-3)11(12)13(18)23-14/h4-5,9,17,19-20H,6-7H2,1-3H3.
What are the key properties of [1-(hydroxymethyl)-2-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)cyclopropyl]boronic acid?
[1-(hydroxymethyl)-2-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)cyclopropyl]boronic acid has a molecular weight of 322.12 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hydroxymethyl)-2-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)cyclopropyl]boronic acid is sourced from PubChem (CID 147184979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).