bis(2,4-dimethylpentan-3-yl) (4R,5R)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylate

C21H37BO6 — CID 11223197

IUPACbis(2,4-dimethylpentan-3-yl) (4R,5R)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylate
SMILESC=CCB1O[C@@H](C(=O)OC(C(C)C)C(C)C)[C@H](C(=O)OC(C(C)C)C(C)C)O1
InChIInChI=1S/C21H37BO6/c1-10-11-22-27-18(20(23)25-16(12(2)3)13(4)5)19(28-22)21(24)26-17(14(6)7)15(8)9/h10,12-19H,1,11H2,2-9H3/t18-,19-/m1/s1
InChIKeyBTULRTZPTDRMER-RTBURBONSA-N
MW396.33 g/mol
LogP3.89
Rot. Bonds10

About bis(2,4-dimethylpentan-3-yl) (4R,5R)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylate

bis(2,4-dimethylpentan-3-yl) (4R,5R)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylate (PubChem CID 11223197) has the molecular formula C21H37BO6 and a molecular weight of 396.33 g/mol. Its IUPAC name is bis(2,4-dimethylpentan-3-yl) (4R,5R)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylate.

Molecular Properties

Compound Namebis(2,4-dimethylpentan-3-yl) (4R,5R)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylate
PubChem CID11223197
Molecular FormulaC21H37BO6
Molecular Weight396.33 g/mol
Exact Mass396.27
IUPAC Namebis(2,4-dimethylpentan-3-yl) (4R,5R)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylate
SMILESC=CCB1O[C@@H](C(=O)OC(C(C)C)C(C)C)[C@H](C(=O)OC(C(C)C)C(C)C)O1
InChIInChI=1S/C21H37BO6/c1-10-11-22-27-18(20(23)25-16(12(2)3)13(4)5)19(28-22)21(24)26-17(14(6)7)15(8)9/h10,12-19H,1,11H2,2-9H3/t18-,19-/m1/s1
InChIKeyBTULRTZPTDRMER-RTBURBONSA-N
XLogP3.89
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,4-dimethylpentan-3-yl) (4R,5R)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylate?
The IUPAC name of bis(2,4-dimethylpentan-3-yl) (4R,5R)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylate (CID 11223197) is bis(2,4-dimethylpentan-3-yl) (4R,5R)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylate.
What is the SMILES notation for bis(2,4-dimethylpentan-3-yl) (4R,5R)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylate?
The canonical SMILES for bis(2,4-dimethylpentan-3-yl) (4R,5R)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylate is C=CCB1O[C@@H](C(=O)OC(C(C)C)C(C)C)[C@H](C(=O)OC(C(C)C)C(C)C)O1.
What is the InChIKey of bis(2,4-dimethylpentan-3-yl) (4R,5R)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylate?
The InChIKey is BTULRTZPTDRMER-RTBURBONSA-N. The full InChI is InChI=1S/C21H37BO6/c1-10-11-22-27-18(20(23)25-16(12(2)3)13(4)5)19(28-22)21(24)26-17(14(6)7)15(8)9/h10,12-19H,1,11H2,2-9H3/t18-,19-/m1/s1.
What are the key properties of bis(2,4-dimethylpentan-3-yl) (4R,5R)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylate?
bis(2,4-dimethylpentan-3-yl) (4R,5R)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylate has a molecular weight of 396.33 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dimethylpentan-3-yl) (4R,5R)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylate is sourced from PubChem (CID 11223197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).