cis-2-ethoxyethyl (1S,2R)-2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate

C19H26O6 — CID 123656110

IUPACcis-2-ethoxyethyl (1S,2R)-2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate
SMILESCCOCCOC(=O)[C@H]1CCCC[C@]1(O)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H26O6/c1-3-24-12-13-25-18(21)16-6-4-5-11-19(16,22)17(20)14-7-9-15(23-2)10-8-14/h7-10,16,22H,3-6,11-13H2,1-2H3/t16-,19-/m1/s1
InChIKeyGZTXWCAOQIAAPE-VQIMIIECSA-N
MW350.41 g/mol
LogP2.38
Rot. Bonds8

About cis-2-ethoxyethyl (1S,2R)-2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate

cis-2-ethoxyethyl (1S,2R)-2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate (PubChem CID 123656110) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is cis-2-ethoxyethyl (1S,2R)-2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-2-ethoxyethyl (1S,2R)-2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate
PubChem CID123656110
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Namecis-2-ethoxyethyl (1S,2R)-2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate
SMILESCCOCCOC(=O)[C@H]1CCCC[C@]1(O)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H26O6/c1-3-24-12-13-25-18(21)16-6-4-5-11-19(16,22)17(20)14-7-9-15(23-2)10-8-14/h7-10,16,22H,3-6,11-13H2,1-2H3/t16-,19-/m1/s1
InChIKeyGZTXWCAOQIAAPE-VQIMIIECSA-N
XLogP2.38
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexanecarbonyl]oxyhexyl 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate
CID 59289826
2-[2-[2-[(1S,2R)-2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexanecarbonyl]oxyethoxy]ethoxy]ethyl 2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate
CID 68594977
4-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxybutyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate
CID 68592654
2-[bis[2-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxyethyl]amino]ethyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate
CID 68593091
N-[3-[diethoxy(hydroxy)silyl]propyl]-2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxamide
CID 59289873
[4-[3-[1-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexanecarbonyl]piperidin-4-yl]propyl]piperidin-1-yl]-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexyl]methanone
CID 59289855
2-ethoxyethyl N'-cyclopropyl-N-(4-methoxybenzoyl)carbamimidate
CID 7296512
[4-(2-methyl-1-oxo-1-phenylpropan-2-yl)morpholin-4-ium-4-yl] 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate
CID 87509483
diethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate
CID 101202224
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate
CID 101202202
2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate
CID 147126734

Frequently Asked Questions

What is the IUPAC name of cis-2-ethoxyethyl (1S,2R)-2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate?
The IUPAC name of cis-2-ethoxyethyl (1S,2R)-2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate (CID 123656110) is cis-2-ethoxyethyl (1S,2R)-2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-2-ethoxyethyl (1S,2R)-2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate?
The canonical SMILES for cis-2-ethoxyethyl (1S,2R)-2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate is CCOCCOC(=O)[C@H]1CCCC[C@]1(O)C(=O)c1ccc(OC)cc1.
What is the InChIKey of cis-2-ethoxyethyl (1S,2R)-2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate?
The InChIKey is GZTXWCAOQIAAPE-VQIMIIECSA-N. The full InChI is InChI=1S/C19H26O6/c1-3-24-12-13-25-18(21)16-6-4-5-11-19(16,22)17(20)14-7-9-15(23-2)10-8-14/h7-10,16,22H,3-6,11-13H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of cis-2-ethoxyethyl (1S,2R)-2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate?
cis-2-ethoxyethyl (1S,2R)-2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate has a molecular weight of 350.41 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-2-ethoxyethyl (1S,2R)-2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 123656110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).