dipropan-2-yl (4S,5S)-2-propa-1,2-dienyl-1,3,2-dioxaborolane-4,5-dicarboxylate

C13H19BO6 — CID 11108791

IUPACdipropan-2-yl (4S,5S)-2-propa-1,2-dienyl-1,3,2-dioxaborolane-4,5-dicarboxylate
SMILESC=C=CB1O[C@H](C(=O)OC(C)C)[C@@H](C(=O)OC(C)C)O1
InChIInChI=1S/C13H19BO6/c1-6-7-14-19-10(12(15)17-8(2)3)11(20-14)13(16)18-9(4)5/h7-11H,1H2,2-5H3/t10-,11-/m0/s1
InChIKeyBCGBKOZHWYIMOK-QWRGUYRKSA-N
MW282.10 g/mol
LogP1.04
Rot. Bonds5

About dipropan-2-yl (4S,5S)-2-propa-1,2-dienyl-1,3,2-dioxaborolane-4,5-dicarboxylate

dipropan-2-yl (4S,5S)-2-propa-1,2-dienyl-1,3,2-dioxaborolane-4,5-dicarboxylate (PubChem CID 11108791) has the molecular formula C13H19BO6 and a molecular weight of 282.10 g/mol. Its IUPAC name is dipropan-2-yl (4S,5S)-2-propa-1,2-dienyl-1,3,2-dioxaborolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (4S,5S)-2-propa-1,2-dienyl-1,3,2-dioxaborolane-4,5-dicarboxylate
PubChem CID11108791
Molecular FormulaC13H19BO6
Molecular Weight282.10 g/mol
Exact Mass282.13
IUPAC Namedipropan-2-yl (4S,5S)-2-propa-1,2-dienyl-1,3,2-dioxaborolane-4,5-dicarboxylate
SMILESC=C=CB1O[C@H](C(=O)OC(C)C)[C@@H](C(=O)OC(C)C)O1
InChIInChI=1S/C13H19BO6/c1-6-7-14-19-10(12(15)17-8(2)3)11(20-14)13(16)18-9(4)5/h7-11H,1H2,2-5H3/t10-,11-/m0/s1
InChIKeyBCGBKOZHWYIMOK-QWRGUYRKSA-N
XLogP1.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 dipropan-2-yl (4S,5S)-2-propa-1,2-dienyl-1,3,2-dioxaborolane-4,5-dicarboxylate?
The IUPAC name of dipropan-2-yl (4S,5S)-2-propa-1,2-dienyl-1,3,2-dioxaborolane-4,5-dicarboxylate (CID 11108791) is dipropan-2-yl (4S,5S)-2-propa-1,2-dienyl-1,3,2-dioxaborolane-4,5-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (4S,5S)-2-propa-1,2-dienyl-1,3,2-dioxaborolane-4,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl (4S,5S)-2-propa-1,2-dienyl-1,3,2-dioxaborolane-4,5-dicarboxylate is C=C=CB1O[C@H](C(=O)OC(C)C)[C@@H](C(=O)OC(C)C)O1.
What is the InChIKey of dipropan-2-yl (4S,5S)-2-propa-1,2-dienyl-1,3,2-dioxaborolane-4,5-dicarboxylate?
The InChIKey is BCGBKOZHWYIMOK-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H19BO6/c1-6-7-14-19-10(12(15)17-8(2)3)11(20-14)13(16)18-9(4)5/h7-11H,1H2,2-5H3/t10-,11-/m0/s1.
What are the key properties of dipropan-2-yl (4S,5S)-2-propa-1,2-dienyl-1,3,2-dioxaborolane-4,5-dicarboxylate?
dipropan-2-yl (4S,5S)-2-propa-1,2-dienyl-1,3,2-dioxaborolane-4,5-dicarboxylate has a molecular weight of 282.10 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (4S,5S)-2-propa-1,2-dienyl-1,3,2-dioxaborolane-4,5-dicarboxylate is sourced from PubChem (CID 11108791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).