2-[(1S)-7,7-dimethyl-2-bicyclo[4.1.0]hept-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H25BO2 — CID 69053043

IUPAC2-[(1S)-7,7-dimethyl-2-bicyclo[4.1.0]hept-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)C2CCC=C(B3OC(C)(C)C(C)(C)O3)[C@H]21
InChIInChI=1S/C15H25BO2/c1-13(2)10-8-7-9-11(12(10)13)16-17-14(3,4)15(5,6)18-16/h9-10,12H,7-8H2,1-6H3/t10?,12-/m0/s1
InChIKeyXJMAXOXCNGOCEF-KFJBMODSSA-N
MW248.17 g/mol
LogP3.61
Rot. Bonds1

About 2-[(1S)-7,7-dimethyl-2-bicyclo[4.1.0]hept-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(1S)-7,7-dimethyl-2-bicyclo[4.1.0]hept-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 69053043) has the molecular formula C15H25BO2 and a molecular weight of 248.17 g/mol. Its IUPAC name is 2-[(1S)-7,7-dimethyl-2-bicyclo[4.1.0]hept-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1S)-7,7-dimethyl-2-bicyclo[4.1.0]hept-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID69053043
Molecular FormulaC15H25BO2
Molecular Weight248.17 g/mol
Exact Mass248.19
IUPAC Name2-[(1S)-7,7-dimethyl-2-bicyclo[4.1.0]hept-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)C2CCC=C(B3OC(C)(C)C(C)(C)O3)[C@H]21
InChIInChI=1S/C15H25BO2/c1-13(2)10-8-7-9-11(12(10)13)16-17-14(3,4)15(5,6)18-16/h9-10,12H,7-8H2,1-6H3/t10?,12-/m0/s1
InChIKeyXJMAXOXCNGOCEF-KFJBMODSSA-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 2-[(1S)-7,7-dimethyl-2-bicyclo[4.1.0]hept-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1S)-7,7-dimethyl-2-bicyclo[4.1.0]hept-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 69053043) is 2-[(1S)-7,7-dimethyl-2-bicyclo[4.1.0]hept-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1S)-7,7-dimethyl-2-bicyclo[4.1.0]hept-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1S)-7,7-dimethyl-2-bicyclo[4.1.0]hept-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)C2CCC=C(B3OC(C)(C)C(C)(C)O3)[C@H]21.
What is the InChIKey of 2-[(1S)-7,7-dimethyl-2-bicyclo[4.1.0]hept-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XJMAXOXCNGOCEF-KFJBMODSSA-N. The full InChI is InChI=1S/C15H25BO2/c1-13(2)10-8-7-9-11(12(10)13)16-17-14(3,4)15(5,6)18-16/h9-10,12H,7-8H2,1-6H3/t10?,12-/m0/s1.
What are the key properties of 2-[(1S)-7,7-dimethyl-2-bicyclo[4.1.0]hept-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1S)-7,7-dimethyl-2-bicyclo[4.1.0]hept-2-enyl]-4,4,5,5-tetramethyl-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 2-[(1S)-7,7-dimethyl-2-bicyclo[4.1.0]hept-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 69053043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).