benzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate

C20H27BO4 — CID 86692346

IUPACbenzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
SMILESCC1(C)OB(C2=CC[C@H](C(=O)OCc3ccccc3)CC2)OC1(C)C
InChIInChI=1S/C20H27BO4/c1-19(2)20(3,4)25-21(24-19)17-12-10-16(11-13-17)18(22)23-14-15-8-6-5-7-9-15/h5-9,12,16H,10-11,13-14H2,1-4H3/t16-/m0/s1
InChIKeyDWLHYIWVJCQMAA-INIZCTEOSA-N
MW342.24 g/mol
LogP4.09
Rot. Bonds4

About benzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate

benzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 86692346) has the molecular formula C20H27BO4 and a molecular weight of 342.24 g/mol. Its IUPAC name is benzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
PubChem CID86692346
Molecular FormulaC20H27BO4
Molecular Weight342.24 g/mol
Exact Mass342.20
IUPAC Namebenzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
SMILESCC1(C)OB(C2=CC[C@H](C(=O)OCc3ccccc3)CC2)OC1(C)C
InChIInChI=1S/C20H27BO4/c1-19(2)20(3,4)25-21(24-19)17-12-10-16(11-13-17)18(22)23-14-15-8-6-5-7-9-15/h5-9,12,16H,10-11,13-14H2,1-4H3/t16-/m0/s1
InChIKeyDWLHYIWVJCQMAA-INIZCTEOSA-N
XLogP4.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 99775026
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate
CID 74789494
3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile
CID 168841918
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl cyclopropanecarboxylate;[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methylazanide
CID 158297583
benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171936699
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-1-carboxylate
CID 175136912
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate
CID 175145575
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723

Frequently Asked Questions

What is the IUPAC name of benzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of benzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate (CID 86692346) is benzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for benzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for benzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate is CC1(C)OB(C2=CC[C@H](C(=O)OCc3ccccc3)CC2)OC1(C)C.
What is the InChIKey of benzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
The InChIKey is DWLHYIWVJCQMAA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27BO4/c1-19(2)20(3,4)25-21(24-19)17-12-10-16(11-13-17)18(22)23-14-15-8-6-5-7-9-15/h5-9,12,16H,10-11,13-14H2,1-4H3/t16-/m0/s1.
What are the key properties of benzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
benzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 342.24 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 86692346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).