1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate

C19H24O6 — CID 129196194

IUPAC1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate
SMILESCC(C)(O)C(=O)OC(=O)C1CCCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C19H24O6/c1-19(2,23)18(22)25-17(21)15-11-7-6-10-14(15)16(20)24-12-13-8-4-3-5-9-13/h3-5,8-9,14-15,23H,6-7,10-12H2,1-2H3
InChIKeyXLFBOOITGLOVRO-UHFFFAOYSA-N
MW348.39 g/mol
LogP2.38
Rot. Bonds5

About 1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate

1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate (PubChem CID 129196194) has the molecular formula C19H24O6 and a molecular weight of 348.39 g/mol. Its IUPAC name is 1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate
PubChem CID129196194
Molecular FormulaC19H24O6
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Name1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate
SMILESCC(C)(O)C(=O)OC(=O)C1CCCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C19H24O6/c1-19(2,23)18(22)25-17(21)15-11-7-6-10-14(15)16(20)24-12-13-8-4-3-5-9-13/h3-5,8-9,14-15,23H,6-7,10-12H2,1-2H3
InChIKeyXLFBOOITGLOVRO-UHFFFAOYSA-N
XLogP2.38
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate (CID 129196194) is 1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate is CC(C)(O)C(=O)OC(=O)C1CCCCC1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is XLFBOOITGLOVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6/c1-19(2,23)18(22)25-17(21)15-11-7-6-10-14(15)16(20)24-12-13-8-4-3-5-9-13/h3-5,8-9,14-15,23H,6-7,10-12H2,1-2H3.
What are the key properties of 1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate?
1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 348.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 129196194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).