dipropan-2-yl (4S,5S)-2-[(Z)-but-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate

C14H23BO6 — CID 11109281

IUPACdipropan-2-yl (4S,5S)-2-[(Z)-but-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
SMILESC/C=C\CB1O[C@H](C(=O)OC(C)C)[C@@H](C(=O)OC(C)C)O1
InChIInChI=1S/C14H23BO6/c1-6-7-8-15-20-11(13(16)18-9(2)3)12(21-15)14(17)19-10(4)5/h6-7,9-12H,8H2,1-5H3/b7-6-/t11-,12-/m0/s1
InChIKeyUQRUTCGBDPMECL-MVSYMCDOSA-N
MW298.14 g/mol
LogP1.74
Rot. Bonds6

About dipropan-2-yl (4S,5S)-2-[(Z)-but-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate

dipropan-2-yl (4S,5S)-2-[(Z)-but-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate (PubChem CID 11109281) has the molecular formula C14H23BO6 and a molecular weight of 298.14 g/mol. Its IUPAC name is dipropan-2-yl (4S,5S)-2-[(Z)-but-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (4S,5S)-2-[(Z)-but-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
PubChem CID11109281
Molecular FormulaC14H23BO6
Molecular Weight298.14 g/mol
Exact Mass298.16
IUPAC Namedipropan-2-yl (4S,5S)-2-[(Z)-but-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
SMILESC/C=C\CB1O[C@H](C(=O)OC(C)C)[C@@H](C(=O)OC(C)C)O1
InChIInChI=1S/C14H23BO6/c1-6-7-8-15-20-11(13(16)18-9(2)3)12(21-15)14(17)19-10(4)5/h6-7,9-12H,8H2,1-5H3/b7-6-/t11-,12-/m0/s1
InChIKeyUQRUTCGBDPMECL-MVSYMCDOSA-N
XLogP1.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.74
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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Related Compounds

dipropan-2-yl (4R,5R)-2-[(E)-3-[dimethyl-(2,4,6-trimethylphenyl)silyl]prop-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 10527946
(4R,5R)-2-[(Z)-but-2-enyl]-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide
CID 132560139
bis(2,4-dimethylpentan-3-yl) (4R,5R)-2-prop-2-enyl-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 11223197
propan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 21236894
dipropan-2-yl (4S,5S)-2-propa-1,2-dienyl-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 11108791
diethyl (4R,5R)-2-[(E)-3-trimethylsilylprop-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 11809601
dipropan-2-yl 2-[(E)-but-2-enyl]propanedioate
CID 103972693
dipropan-2-yl 2-[(1R,2R)-2-pentylcyclopropyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 102005643
propan-2-yl (4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 178196755
dipropan-2-yl (4R,5R)-2-[(2R)-2,6-dimethylheptyl]-1,3-dioxolane-4,5-dicarboxylate
CID 14420016
dipropan-2-yl 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate
CID 141457088
propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate
CID 68745562

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (4S,5S)-2-[(Z)-but-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
The IUPAC name of dipropan-2-yl (4S,5S)-2-[(Z)-but-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate (CID 11109281) is dipropan-2-yl (4S,5S)-2-[(Z)-but-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (4S,5S)-2-[(Z)-but-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl (4S,5S)-2-[(Z)-but-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate is C/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-[(Z)-but-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
The InChIKey is UQRUTCGBDPMECL-MVSYMCDOSA-N. The full InChI is InChI=1S/C14H23BO6/c1-6-7-8-15-20-11(13(16)18-9(2)3)12(21-15)14(17)19-10(4)5/h6-7,9-12H,8H2,1-5H3/b7-6-/t11-,12-/m0/s1.
What are the key properties of dipropan-2-yl (4S,5S)-2-[(Z)-but-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
dipropan-2-yl (4S,5S)-2-[(Z)-but-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate has a molecular weight of 298.14 g/mol, XLogP of 1.74, 6 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-[(Z)-but-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate is sourced from PubChem (CID 11109281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).