dimethyl 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methyl-1,3-dihydroindene-2,2-dicarboxylate

C19H25BO6 — CID 102184577

IUPACdimethyl 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methyl-1,3-dihydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccc(B3OCC(C)(C)CO3)c(C)c2C1
InChIInChI=1S/C19H25BO6/c1-12-14-9-19(16(21)23-4,17(22)24-5)8-13(14)6-7-15(12)20-25-10-18(2,3)11-26-20/h6-7H,8-11H2,1-5H3
InChIKeyPAJYCAPLQJQVPE-UHFFFAOYSA-N
MW360.22 g/mol
LogP1.19
Rot. Bonds3

About dimethyl 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methyl-1,3-dihydroindene-2,2-dicarboxylate

dimethyl 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methyl-1,3-dihydroindene-2,2-dicarboxylate (PubChem CID 102184577) has the molecular formula C19H25BO6 and a molecular weight of 360.22 g/mol. Its IUPAC name is dimethyl 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methyl-1,3-dihydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methyl-1,3-dihydroindene-2,2-dicarboxylate
PubChem CID102184577
Molecular FormulaC19H25BO6
Molecular Weight360.22 g/mol
Exact Mass360.17
IUPAC Namedimethyl 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methyl-1,3-dihydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccc(B3OCC(C)(C)CO3)c(C)c2C1
InChIInChI=1S/C19H25BO6/c1-12-14-9-19(16(21)23-4,17(22)24-5)8-13(14)6-7-15(12)20-25-10-18(2,3)11-26-20/h6-7H,8-11H2,1-5H3
InChIKeyPAJYCAPLQJQVPE-UHFFFAOYSA-N
XLogP1.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dimethyl 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methyl-1,3-dihydroindene-2,2-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-hydroxy-4,6-dimethyl-1,3-dihydroindene-2,2-dicarboxylate
CID 134929299
dimethyl 4-methyl-6-trimethylsilyl-1,3-dihydroindene-2,2-dicarboxylate
CID 11544278
methyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 53433864
dimethyl 1-methyl-3-phenylimino-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate
CID 101357266
dimethyl 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 101351000
tetramethyl 1,3-dihydroindene-2,2,4,6-tetracarboxylate
CID 11727810
dimethyl 1,3-bis(4-methoxyphenyl)-4,6-dihydrocyclopenta[c]furan-5,5-dicarboxylate
CID 132990625
2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluorobenzaldehyde;ethane
CID 143501335
dimethyl 2-acetyl-1,3-dihydroindene-2,5-dicarboxylate
CID 10468672
methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate
CID 116922468
dimethyl 1,4-dimethyl-3-(4-methylbenzoyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 177499205
2-(5-fluoro-2-methoxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 53433664

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methyl-1,3-dihydroindene-2,2-dicarboxylate?
The IUPAC name of dimethyl 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methyl-1,3-dihydroindene-2,2-dicarboxylate (CID 102184577) is dimethyl 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methyl-1,3-dihydroindene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methyl-1,3-dihydroindene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methyl-1,3-dihydroindene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2ccc(B3OCC(C)(C)CO3)c(C)c2C1.
What is the InChIKey of dimethyl 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methyl-1,3-dihydroindene-2,2-dicarboxylate?
The InChIKey is PAJYCAPLQJQVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BO6/c1-12-14-9-19(16(21)23-4,17(22)24-5)8-13(14)6-7-15(12)20-25-10-18(2,3)11-26-20/h6-7H,8-11H2,1-5H3.
What are the key properties of dimethyl 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methyl-1,3-dihydroindene-2,2-dicarboxylate?
dimethyl 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methyl-1,3-dihydroindene-2,2-dicarboxylate has a molecular weight of 360.22 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methyl-1,3-dihydroindene-2,2-dicarboxylate is sourced from PubChem (CID 102184577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).