(1R)-3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-inden-2-one

C24H29BO3 — CID 164673811

IUPAC(1R)-3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-inden-2-one
SMILESCC1(C)C(=O)[C@H](Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccccc21
InChIInChI=1S/C24H29BO3/c1-22(2)20-10-8-7-9-18(20)19(21(22)26)15-16-11-13-17(14-12-16)25-27-23(3,4)24(5,6)28-25/h7-14,19H,15H2,1-6H3/t19-/m1/s1
InChIKeyJDXBIEKLDDVNOI-LJQANCHMSA-N
MW376.31 g/mol
LogP4.17
Rot. Bonds3

About (1R)-3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-inden-2-one

(1R)-3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-inden-2-one (PubChem CID 164673811) has the molecular formula C24H29BO3 and a molecular weight of 376.31 g/mol. Its IUPAC name is (1R)-3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-inden-2-one.

Molecular Properties

Compound Name(1R)-3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-inden-2-one
PubChem CID164673811
Molecular FormulaC24H29BO3
Molecular Weight376.31 g/mol
Exact Mass376.22
IUPAC Name(1R)-3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-inden-2-one
SMILESCC1(C)C(=O)[C@H](Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccccc21
InChIInChI=1S/C24H29BO3/c1-22(2)20-10-8-7-9-18(20)19(21(22)26)15-16-11-13-17(14-12-16)25-27-23(3,4)24(5,6)28-25/h7-14,19H,15H2,1-6H3/t19-/m1/s1
InChIKeyJDXBIEKLDDVNOI-LJQANCHMSA-N
XLogP4.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1R)-3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-inden-2-one?
The IUPAC name of (1R)-3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-inden-2-one (CID 164673811) is (1R)-3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-inden-2-one.
What is the SMILES notation for (1R)-3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-inden-2-one?
The canonical SMILES for (1R)-3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-inden-2-one is CC1(C)C(=O)[C@H](Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccccc21.
What is the InChIKey of (1R)-3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-inden-2-one?
The InChIKey is JDXBIEKLDDVNOI-LJQANCHMSA-N. The full InChI is InChI=1S/C24H29BO3/c1-22(2)20-10-8-7-9-18(20)19(21(22)26)15-16-11-13-17(14-12-16)25-27-23(3,4)24(5,6)28-25/h7-14,19H,15H2,1-6H3/t19-/m1/s1.
What are the key properties of (1R)-3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-inden-2-one?
(1R)-3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-inden-2-one has a molecular weight of 376.31 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-inden-2-one is sourced from PubChem (CID 164673811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).