[4-(1,3-dioxolan-2-yl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate

C18H25BO7 — CID 58742419

IUPAC[4-(1,3-dioxolan-2-yl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate
SMILESCOc1cc(C2OCCO2)c(B2OC(C)(C)C(C)(C)O2)cc1OC(C)=O
InChIInChI=1S/C18H25BO7/c1-11(20)24-15-10-13(19-25-17(2,3)18(4,5)26-19)12(9-14(15)21-6)16-22-7-8-23-16/h9-10,16H,7-8H2,1-6H3
InChIKeyOAYQAWXMUCMKSV-UHFFFAOYSA-N
MW364.20 g/mol
LogP1.97
Rot. Bonds4

About [4-(1,3-dioxolan-2-yl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate

[4-(1,3-dioxolan-2-yl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate (PubChem CID 58742419) has the molecular formula C18H25BO7 and a molecular weight of 364.20 g/mol. Its IUPAC name is [4-(1,3-dioxolan-2-yl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1,3-dioxolan-2-yl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate
PubChem CID58742419
Molecular FormulaC18H25BO7
Molecular Weight364.20 g/mol
Exact Mass364.17
IUPAC Name[4-(1,3-dioxolan-2-yl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate
SMILESCOc1cc(C2OCCO2)c(B2OC(C)(C)C(C)(C)O2)cc1OC(C)=O
InChIInChI=1S/C18H25BO7/c1-11(20)24-15-10-13(19-25-17(2,3)18(4,5)26-19)12(9-14(15)21-6)16-22-7-8-23-16/h9-10,16H,7-8H2,1-6H3
InChIKeyOAYQAWXMUCMKSV-UHFFFAOYSA-N
XLogP1.97
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxolan-2-yl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate?
The IUPAC name of [4-(1,3-dioxolan-2-yl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate (CID 58742419) is [4-(1,3-dioxolan-2-yl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(1,3-dioxolan-2-yl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate?
The canonical SMILES for [4-(1,3-dioxolan-2-yl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate is COc1cc(C2OCCO2)c(B2OC(C)(C)C(C)(C)O2)cc1OC(C)=O.
What is the InChIKey of [4-(1,3-dioxolan-2-yl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate?
The InChIKey is OAYQAWXMUCMKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BO7/c1-11(20)24-15-10-13(19-25-17(2,3)18(4,5)26-19)12(9-14(15)21-6)16-22-7-8-23-16/h9-10,16H,7-8H2,1-6H3.
What are the key properties of [4-(1,3-dioxolan-2-yl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate?
[4-(1,3-dioxolan-2-yl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate has a molecular weight of 364.20 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxolan-2-yl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate is sourced from PubChem (CID 58742419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).