[(4S)-4-ethoxycarbonylcyclohexen-1-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C15H27BO5 — CID 100912076

IUPAC[(4S)-4-ethoxycarbonylcyclohexen-1-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCCOC(=O)[C@@H]1CC=C(B(O)OC(C)(C)C(C)(C)O)CC1
InChIInChI=1S/C15H27BO5/c1-6-20-13(17)11-7-9-12(10-8-11)16(19)21-15(4,5)14(2,3)18/h9,11,18-19H,6-8,10H2,1-5H3/t11-/m1/s1
InChIKeyKOAKVGKZCZTSLT-LLVKDONJSA-N
MW298.19 g/mol
LogP1.86
Rot. Bonds6

About [(4S)-4-ethoxycarbonylcyclohexen-1-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[(4S)-4-ethoxycarbonylcyclohexen-1-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 100912076) has the molecular formula C15H27BO5 and a molecular weight of 298.19 g/mol. Its IUPAC name is [(4S)-4-ethoxycarbonylcyclohexen-1-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[(4S)-4-ethoxycarbonylcyclohexen-1-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID100912076
Molecular FormulaC15H27BO5
Molecular Weight298.19 g/mol
Exact Mass298.20
IUPAC Name[(4S)-4-ethoxycarbonylcyclohexen-1-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCCOC(=O)[C@@H]1CC=C(B(O)OC(C)(C)C(C)(C)O)CC1
InChIInChI=1S/C15H27BO5/c1-6-20-13(17)11-7-9-12(10-8-11)16(19)21-15(4,5)14(2,3)18/h9,11,18-19H,6-8,10H2,1-5H3/t11-/m1/s1
InChIKeyKOAKVGKZCZTSLT-LLVKDONJSA-N
XLogP1.86
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxycarbonylcyclohexen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 75493051
ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate
CID 175763412
ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate
CID 97177704
ethyl 4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate;(1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylic acid;(1S)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylic acid
CID 167672263
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid
CID 52911307
ethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate
CID 144537416
ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate
CID 129392349
ethane;ethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate
CID 144537415
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)cyclohex-3-ene-1-carboxylate
CID 90182158
ethyl 4-(3-chloro-4-fluorophenyl)cyclohex-3-ene-1-carboxylate
CID 67057759
[2,2-dimethyl-3-(4-methylcyclohex-3-ene-1-carbonyl)oxypropyl] 3-methylcyclohex-3-ene-1-carboxylate
CID 102084936

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-ethoxycarbonylcyclohexen-1-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [(4S)-4-ethoxycarbonylcyclohexen-1-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 100912076) is [(4S)-4-ethoxycarbonylcyclohexen-1-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [(4S)-4-ethoxycarbonylcyclohexen-1-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [(4S)-4-ethoxycarbonylcyclohexen-1-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CCOC(=O)[C@@H]1CC=C(B(O)OC(C)(C)C(C)(C)O)CC1.
What is the InChIKey of [(4S)-4-ethoxycarbonylcyclohexen-1-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is KOAKVGKZCZTSLT-LLVKDONJSA-N. The full InChI is InChI=1S/C15H27BO5/c1-6-20-13(17)11-7-9-12(10-8-11)16(19)21-15(4,5)14(2,3)18/h9,11,18-19H,6-8,10H2,1-5H3/t11-/m1/s1.
What are the key properties of [(4S)-4-ethoxycarbonylcyclohexen-1-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[(4S)-4-ethoxycarbonylcyclohexen-1-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 298.19 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-ethoxycarbonylcyclohexen-1-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 100912076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).