ditert-butyl (4R,5R)-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate

C20H27BO6 — CID 102378912

IUPACditert-butyl (4R,5R)-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1OB(/C=C/c2ccccc2)O[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27BO6/c1-19(2,3)24-17(22)15-16(18(23)25-20(4,5)6)27-21(26-15)13-12-14-10-8-7-9-11-14/h7-13,15-16H,1-6H3/b13-12+/t15-,16-/m1/s1
InChIKeyPBGMPBHXGRNHED-ZTMCPOQVSA-N
MW374.24 g/mol
LogP3.19
Rot. Bonds4

About ditert-butyl (4R,5R)-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate

ditert-butyl (4R,5R)-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate (PubChem CID 102378912) has the molecular formula C20H27BO6 and a molecular weight of 374.24 g/mol. Its IUPAC name is ditert-butyl (4R,5R)-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (4R,5R)-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
PubChem CID102378912
Molecular FormulaC20H27BO6
Molecular Weight374.24 g/mol
Exact Mass374.19
IUPAC Nameditert-butyl (4R,5R)-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1OB(/C=C/c2ccccc2)O[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27BO6/c1-19(2,3)24-17(22)15-16(18(23)25-20(4,5)6)27-21(26-15)13-12-14-10-8-7-9-11-14/h7-13,15-16H,1-6H3/b13-12+/t15-,16-/m1/s1
InChIKeyPBGMPBHXGRNHED-ZTMCPOQVSA-N
XLogP3.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate
CID 11054002
tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate
CID 122363940
tert-butyl 1,3-benzodioxole-2-carboxylate
CID 175730772
tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
CID 134982649
tert-butyl (3Z)-3-benzylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134840309
tert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate
CID 170993459
4,4,6-trimethyl-2-(2-phenylethenyl)-1,3,2-dioxaborinane
CID 72819693
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
tert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate
CID 11195611
tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate
CID 174057305
4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 175079119

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (4R,5R)-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
The IUPAC name of ditert-butyl (4R,5R)-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate (CID 102378912) is ditert-butyl (4R,5R)-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate.
What is the SMILES notation for ditert-butyl (4R,5R)-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
The canonical SMILES for ditert-butyl (4R,5R)-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1OB(/C=C/c2ccccc2)O[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (4R,5R)-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
The InChIKey is PBGMPBHXGRNHED-ZTMCPOQVSA-N. The full InChI is InChI=1S/C20H27BO6/c1-19(2,3)24-17(22)15-16(18(23)25-20(4,5)6)27-21(26-15)13-12-14-10-8-7-9-11-14/h7-13,15-16H,1-6H3/b13-12+/t15-,16-/m1/s1.
What are the key properties of ditert-butyl (4R,5R)-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
ditert-butyl (4R,5R)-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate has a molecular weight of 374.24 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (4R,5R)-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate is sourced from PubChem (CID 102378912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).