(4S,5S)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylic acid

C7H9BO6 — CID 100956704

IUPAC(4S,5S)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylic acid
SMILESC=CCB1O[C@H](C(=O)O)[C@@H](C(=O)O)O1
InChIInChI=1S/C7H9BO6/c1-2-3-8-13-4(6(9)10)5(14-8)7(11)12/h2,4-5H,1,3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1
InChIKeyXQDXNEVOCFMCJR-WHFBIAKZSA-N
MW199.95 g/mol
LogP-0.39
Rot. Bonds4

About (4S,5S)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylic acid

(4S,5S)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylic acid (PubChem CID 100956704) has the molecular formula C7H9BO6 and a molecular weight of 199.95 g/mol. Its IUPAC name is (4S,5S)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylic acid.

Molecular Properties

Compound Name(4S,5S)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylic acid
PubChem CID100956704
Molecular FormulaC7H9BO6
Molecular Weight199.95 g/mol
Exact Mass200.05
IUPAC Name(4S,5S)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylic acid
SMILESC=CCB1O[C@H](C(=O)O)[C@@H](C(=O)O)O1
InChIInChI=1S/C7H9BO6/c1-2-3-8-13-4(6(9)10)5(14-8)7(11)12/h2,4-5H,1,3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1
InChIKeyXQDXNEVOCFMCJR-WHFBIAKZSA-N
XLogP-0.39
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.95
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylic acid
CID 18924030
bis(2,4-dimethylpentan-3-yl) (4R,5R)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 11223197
2,4,6-tris(prop-2-enyl)-1,3,5,2,4,6-trioxatriborinane
CID 68763773
2-prop-2-enyl-1,3,2-dioxaborolane
CID 12566599
3-prop-2-enoyloxirane-2-carboxylic acid
CID 141051564
oxirane-2,3-dicarboxylic acid;palladium
CID 176654589
CID 173010882
CID 173010882
potassium (2S,3S)-oxirane-2,3-dicarboxylic acid
CID 10197893
4-ethenylcyclohexane-1-carboxylic acid
CID 18538169
(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxane-4-carboxylic acid
CID 126712187
trisodium;hydride;oxirane-2,3-dicarboxylic acid
CID 175118143
(1S,2S,3S)-2-ethenyl-3-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 70003005

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylic acid?
The IUPAC name of (4S,5S)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylic acid (CID 100956704) is (4S,5S)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylic acid.
What is the SMILES notation for (4S,5S)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylic acid?
The canonical SMILES for (4S,5S)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylic acid is C=CCB1O[C@H](C(=O)O)[C@@H](C(=O)O)O1.
What is the InChIKey of (4S,5S)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylic acid?
The InChIKey is XQDXNEVOCFMCJR-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H9BO6/c1-2-3-8-13-4(6(9)10)5(14-8)7(11)12/h2,4-5H,1,3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1.
What are the key properties of (4S,5S)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylic acid?
(4S,5S)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylic acid has a molecular weight of 199.95 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylic acid is sourced from PubChem (CID 100956704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).