diethyl 3-[[dimethyl(phenyl)silyl]methyl]-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentane-1,1-dicarboxylate

C27H41BO6Si — CID 139790362

IUPACdiethyl 3-[[dimethyl(phenyl)silyl]methyl]-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=CB2OC(C)(C)C(C)(C)O2)C(C[Si](C)(C)c2ccccc2)C1
InChIInChI=1S/C27H41BO6Si/c1-9-31-23(29)27(24(30)32-10-2)16-20(18-28-33-25(3,4)26(5,6)34-28)21(17-27)19-35(7,8)22-14-12-11-13-15-22/h11-15,18,21H,9-10,16-17,19H2,1-8H3
InChIKeyLGXHQNZGMDZXCJ-UHFFFAOYSA-N
MW500.52 g/mol
LogP4.68
Rot. Bonds8

About diethyl 3-[[dimethyl(phenyl)silyl]methyl]-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentane-1,1-dicarboxylate

diethyl 3-[[dimethyl(phenyl)silyl]methyl]-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentane-1,1-dicarboxylate (PubChem CID 139790362) has the molecular formula C27H41BO6Si and a molecular weight of 500.52 g/mol. Its IUPAC name is diethyl 3-[[dimethyl(phenyl)silyl]methyl]-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[[dimethyl(phenyl)silyl]methyl]-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentane-1,1-dicarboxylate
PubChem CID139790362
Molecular FormulaC27H41BO6Si
Molecular Weight500.52 g/mol
Exact Mass500.28
IUPAC Namediethyl 3-[[dimethyl(phenyl)silyl]methyl]-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=CB2OC(C)(C)C(C)(C)O2)C(C[Si](C)(C)c2ccccc2)C1
InChIInChI=1S/C27H41BO6Si/c1-9-31-23(29)27(24(30)32-10-2)16-20(18-28-33-25(3,4)26(5,6)34-28)21(17-27)19-35(7,8)22-14-12-11-13-15-22/h11-15,18,21H,9-10,16-17,19H2,1-8H3
InChIKeyLGXHQNZGMDZXCJ-UHFFFAOYSA-N
XLogP4.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.68
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-[[dimethyl(phenyl)silyl]methyl]-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-[[dimethyl(phenyl)silyl]methyl]-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentane-1,1-dicarboxylate (CID 139790362) is diethyl 3-[[dimethyl(phenyl)silyl]methyl]-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-[[dimethyl(phenyl)silyl]methyl]-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-[[dimethyl(phenyl)silyl]methyl]-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(=CB2OC(C)(C)C(C)(C)O2)C(C[Si](C)(C)c2ccccc2)C1.
What is the InChIKey of diethyl 3-[[dimethyl(phenyl)silyl]methyl]-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentane-1,1-dicarboxylate?
The InChIKey is LGXHQNZGMDZXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41BO6Si/c1-9-31-23(29)27(24(30)32-10-2)16-20(18-28-33-25(3,4)26(5,6)34-28)21(17-27)19-35(7,8)22-14-12-11-13-15-22/h11-15,18,21H,9-10,16-17,19H2,1-8H3.
What are the key properties of diethyl 3-[[dimethyl(phenyl)silyl]methyl]-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentane-1,1-dicarboxylate?
diethyl 3-[[dimethyl(phenyl)silyl]methyl]-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentane-1,1-dicarboxylate has a molecular weight of 500.52 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[[dimethyl(phenyl)silyl]methyl]-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 139790362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).