4,4,5,5-tetramethyl-2-[(1R,6S,7S)-2-oxabicyclo[4.1.0]heptan-7-yl]-1,3,2-dioxaborolane

C12H21BO3 — CID 164670545

IUPAC4,4,5,5-tetramethyl-2-[(1R,6S,7S)-2-oxabicyclo[4.1.0]heptan-7-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@H]2[C@@H]3CCCO[C@@H]32)OC1(C)C
InChIInChI=1S/C12H21BO3/c1-11(2)12(3,4)16-13(15-11)9-8-6-5-7-14-10(8)9/h8-10H,5-7H2,1-4H3/t8-,9-,10-/m0/s1
InChIKeyAKTVAQGWOZPGTG-GUBZILKMSA-N
MW224.11 g/mol
LogP2.26
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-[(1R,6S,7S)-2-oxabicyclo[4.1.0]heptan-7-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(1R,6S,7S)-2-oxabicyclo[4.1.0]heptan-7-yl]-1,3,2-dioxaborolane (PubChem CID 164670545) has the molecular formula C12H21BO3 and a molecular weight of 224.11 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(1R,6S,7S)-2-oxabicyclo[4.1.0]heptan-7-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(1R,6S,7S)-2-oxabicyclo[4.1.0]heptan-7-yl]-1,3,2-dioxaborolane
PubChem CID164670545
Molecular FormulaC12H21BO3
Molecular Weight224.11 g/mol
Exact Mass224.16
IUPAC Name4,4,5,5-tetramethyl-2-[(1R,6S,7S)-2-oxabicyclo[4.1.0]heptan-7-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@H]2[C@@H]3CCCO[C@@H]32)OC1(C)C
InChIInChI=1S/C12H21BO3/c1-11(2)12(3,4)16-13(15-11)9-8-6-5-7-14-10(8)9/h8-10H,5-7H2,1-4H3/t8-,9-,10-/m0/s1
InChIKeyAKTVAQGWOZPGTG-GUBZILKMSA-N
XLogP2.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.11
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol
CID 115035375
4,4,5,5-tetramethyl-2-[(1S,2R)-2-methylcyclopentyl]-1,3,2-dioxaborolane
CID 101198944
2-[(1S)-2-cyclopropylcyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 74788899
2-oxabicyclo[4.1.0]heptan-7-amine;hydrochloride
CID 119031067
8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 54595224
2-oxabicyclo[4.1.0]heptane-7-carboxamide
CID 69124990
(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine
CID 99774006
2-methoxy-3-(2-methoxyoxan-3-yl)oxane
CID 575050
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1,2-oxazole
CID 15264672
4,4,5,5-tetramethyl-2-[(Z)-3-(oxan-2-yloxy)prop-2-enyl]-1,3,2-dioxaborolane
CID 13347667
methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 101004956
2-cyclooct-2-en-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90890590

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(1R,6S,7S)-2-oxabicyclo[4.1.0]heptan-7-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(1R,6S,7S)-2-oxabicyclo[4.1.0]heptan-7-yl]-1,3,2-dioxaborolane (CID 164670545) is 4,4,5,5-tetramethyl-2-[(1R,6S,7S)-2-oxabicyclo[4.1.0]heptan-7-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(1R,6S,7S)-2-oxabicyclo[4.1.0]heptan-7-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(1R,6S,7S)-2-oxabicyclo[4.1.0]heptan-7-yl]-1,3,2-dioxaborolane is CC1(C)OB([C@H]2[C@@H]3CCCO[C@@H]32)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(1R,6S,7S)-2-oxabicyclo[4.1.0]heptan-7-yl]-1,3,2-dioxaborolane?
The InChIKey is AKTVAQGWOZPGTG-GUBZILKMSA-N. The full InChI is InChI=1S/C12H21BO3/c1-11(2)12(3,4)16-13(15-11)9-8-6-5-7-14-10(8)9/h8-10H,5-7H2,1-4H3/t8-,9-,10-/m0/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(1R,6S,7S)-2-oxabicyclo[4.1.0]heptan-7-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(1R,6S,7S)-2-oxabicyclo[4.1.0]heptan-7-yl]-1,3,2-dioxaborolane has a molecular weight of 224.11 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(1R,6S,7S)-2-oxabicyclo[4.1.0]heptan-7-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 164670545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).