4,4,5,5-tetramethyl-2-[(E,3S)-5,6,6-trimethyl-1-phenylhept-4-en-3-yl]-1,3,2-dioxaborolane

C22H35BO2 — CID 122232202

IUPAC4,4,5,5-tetramethyl-2-[(E,3S)-5,6,6-trimethyl-1-phenylhept-4-en-3-yl]-1,3,2-dioxaborolane
SMILESC/C(=C\[C@H](CCc1ccccc1)B1OC(C)(C)C(C)(C)O1)C(C)(C)C
InChIInChI=1S/C22H35BO2/c1-17(20(2,3)4)16-19(15-14-18-12-10-9-11-13-18)23-24-21(5,6)22(7,8)25-23/h9-13,16,19H,14-15H2,1-8H3/b17-16+/t19-/m0/s1
InChIKeyQVMGMVPAKNRIMC-PIOKWQJESA-N
MW342.33 g/mol
LogP6.07
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[(E,3S)-5,6,6-trimethyl-1-phenylhept-4-en-3-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E,3S)-5,6,6-trimethyl-1-phenylhept-4-en-3-yl]-1,3,2-dioxaborolane (PubChem CID 122232202) has the molecular formula C22H35BO2 and a molecular weight of 342.33 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E,3S)-5,6,6-trimethyl-1-phenylhept-4-en-3-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(E,3S)-5,6,6-trimethyl-1-phenylhept-4-en-3-yl]-1,3,2-dioxaborolane
PubChem CID122232202
Molecular FormulaC22H35BO2
Molecular Weight342.33 g/mol
Exact Mass342.27
IUPAC Name4,4,5,5-tetramethyl-2-[(E,3S)-5,6,6-trimethyl-1-phenylhept-4-en-3-yl]-1,3,2-dioxaborolane
SMILESC/C(=C\[C@H](CCc1ccccc1)B1OC(C)(C)C(C)(C)O1)C(C)(C)C
InChIInChI=1S/C22H35BO2/c1-17(20(2,3)4)16-19(15-14-18-12-10-9-11-13-18)23-24-21(5,6)22(7,8)25-23/h9-13,16,19H,14-15H2,1-8H3/b17-16+/t19-/m0/s1
InChIKeyQVMGMVPAKNRIMC-PIOKWQJESA-N
XLogP6.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.33
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4,4,5,5-tetramethyl-2-[(3R)-5-phenylpent-1-en-3-yl]-1,3,2-dioxaborolane
CID 102582096
(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-amine
CID 142595987
(7S)-N,N-dibenzyl-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-8-enamide
CID 122232204
4,4,5,5-tetramethyl-2-(5-phenylpentan-2-yl)-1,3,2-dioxaborolane
CID 165350697
methoxy-dimethyl-[(1S)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]silane
CID 154719088
(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
CID 168919733
[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium
CID 168920040
4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane
CID 101377681
(3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide
CID 177297164
4,4,5,5-tetramethyl-2-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane
CID 165416659
(2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride
CID 168920260
4,4,5,5-tetramethyl-2-[(2R)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-1,3,2-dioxaborolane
CID 101369795

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(E,3S)-5,6,6-trimethyl-1-phenylhept-4-en-3-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(E,3S)-5,6,6-trimethyl-1-phenylhept-4-en-3-yl]-1,3,2-dioxaborolane (CID 122232202) is 4,4,5,5-tetramethyl-2-[(E,3S)-5,6,6-trimethyl-1-phenylhept-4-en-3-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E,3S)-5,6,6-trimethyl-1-phenylhept-4-en-3-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E,3S)-5,6,6-trimethyl-1-phenylhept-4-en-3-yl]-1,3,2-dioxaborolane is C/C(=C\[C@H](CCc1ccccc1)B1OC(C)(C)C(C)(C)O1)C(C)(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E,3S)-5,6,6-trimethyl-1-phenylhept-4-en-3-yl]-1,3,2-dioxaborolane?
The InChIKey is QVMGMVPAKNRIMC-PIOKWQJESA-N. The full InChI is InChI=1S/C22H35BO2/c1-17(20(2,3)4)16-19(15-14-18-12-10-9-11-13-18)23-24-21(5,6)22(7,8)25-23/h9-13,16,19H,14-15H2,1-8H3/b17-16+/t19-/m0/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(E,3S)-5,6,6-trimethyl-1-phenylhept-4-en-3-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(E,3S)-5,6,6-trimethyl-1-phenylhept-4-en-3-yl]-1,3,2-dioxaborolane has a molecular weight of 342.33 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(E,3S)-5,6,6-trimethyl-1-phenylhept-4-en-3-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 122232202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).