2-[3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H35BO4 — CID 113249704

IUPAC2-[3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1COC1CC(C)CC(C)C1
InChIInChI=1S/C22H35BO4/c1-15-10-16(2)12-19(11-15)25-14-17-13-18(8-9-20(17)24-7)23-26-21(3,4)22(5,6)27-23/h8-9,13,15-16,19H,10-12,14H2,1-7H3
InChIKeyBATOKIRBMJGWAR-UHFFFAOYSA-N
MW374.33 g/mol
LogP4.34
Rot. Bonds5

About 2-[3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 113249704) has the molecular formula C22H35BO4 and a molecular weight of 374.33 g/mol. Its IUPAC name is 2-[3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID113249704
Molecular FormulaC22H35BO4
Molecular Weight374.33 g/mol
Exact Mass374.26
IUPAC Name2-[3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1COC1CC(C)CC(C)C1
InChIInChI=1S/C22H35BO4/c1-15-10-16(2)12-19(11-15)25-14-17-13-18(8-9-20(17)24-7)23-26-21(3,4)22(5,6)27-23/h8-9,13,15-16,19H,10-12,14H2,1-7H3
InChIKeyBATOKIRBMJGWAR-UHFFFAOYSA-N
XLogP4.34
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 54.34
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 2-[3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 113249704) is 2-[3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1COC1CC(C)CC(C)C1.
What is the InChIKey of 2-[3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BATOKIRBMJGWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BO4/c1-15-10-16(2)12-19(11-15)25-14-17-13-18(8-9-20(17)24-7)23-26-21(3,4)22(5,6)27-23/h8-9,13,15-16,19H,10-12,14H2,1-7H3.
What are the key properties of 2-[3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 374.33 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 113249704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).