4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane

C15H25BO2 — CID 174035687

IUPAC4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane
SMILESCC1CC2C=C(B3OC(C)(C)C(C)(C)O3)CC2C1
InChIInChI=1S/C15H25BO2/c1-10-6-11-8-13(9-12(11)7-10)16-17-14(2,3)15(4,5)18-16/h8,10-12H,6-7,9H2,1-5H3
InChIKeyUMAOSUCEAAGTQZ-UHFFFAOYSA-N
MW248.17 g/mol
LogP3.61
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane (PubChem CID 174035687) has the molecular formula C15H25BO2 and a molecular weight of 248.17 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane
PubChem CID174035687
Molecular FormulaC15H25BO2
Molecular Weight248.17 g/mol
Exact Mass248.19
IUPAC Name4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane
SMILESCC1CC2C=C(B3OC(C)(C)C(C)(C)O3)CC2C1
InChIInChI=1S/C15H25BO2/c1-10-6-11-8-13(9-12(11)7-10)16-17-14(2,3)15(4,5)18-16/h8,10-12H,6-7,9H2,1-5H3
InChIKeyUMAOSUCEAAGTQZ-UHFFFAOYSA-N
XLogP3.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane (CID 174035687) is 4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane is CC1CC2C=C(B3OC(C)(C)C(C)(C)O3)CC2C1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane?
The InChIKey is UMAOSUCEAAGTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BO2/c1-10-6-11-8-13(9-12(11)7-10)16-17-14(2,3)15(4,5)18-16/h8,10-12H,6-7,9H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane has a molecular weight of 248.17 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 174035687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).