methyl 2,4-diacetyloxy-1-hydroxy-3-methylcyclohexane-1-carboxylate

C13H20O7 — CID 90475845

IUPACmethyl 2,4-diacetyloxy-1-hydroxy-3-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(O)CCC(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C13H20O7/c1-7-10(19-8(2)14)5-6-13(17,12(16)18-4)11(7)20-9(3)15/h7,10-11,17H,5-6H2,1-4H3
InChIKeyZOPOUVQXPOTQCG-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.18
Rot. Bonds3

About methyl 2,4-diacetyloxy-1-hydroxy-3-methylcyclohexane-1-carboxylate

methyl 2,4-diacetyloxy-1-hydroxy-3-methylcyclohexane-1-carboxylate (PubChem CID 90475845) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 2,4-diacetyloxy-1-hydroxy-3-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-diacetyloxy-1-hydroxy-3-methylcyclohexane-1-carboxylate
PubChem CID90475845
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Namemethyl 2,4-diacetyloxy-1-hydroxy-3-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(O)CCC(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C13H20O7/c1-7-10(19-8(2)14)5-6-13(17,12(16)18-4)11(7)20-9(3)15/h7,10-11,17H,5-6H2,1-4H3
InChIKeyZOPOUVQXPOTQCG-UHFFFAOYSA-N
XLogP0.18
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-diacetyloxy-1-hydroxy-3-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 2,4-diacetyloxy-1-hydroxy-3-methylcyclohexane-1-carboxylate (CID 90475845) is methyl 2,4-diacetyloxy-1-hydroxy-3-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,4-diacetyloxy-1-hydroxy-3-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,4-diacetyloxy-1-hydroxy-3-methylcyclohexane-1-carboxylate is COC(=O)C1(O)CCC(OC(C)=O)C(C)C1OC(C)=O.
What is the InChIKey of methyl 2,4-diacetyloxy-1-hydroxy-3-methylcyclohexane-1-carboxylate?
The InChIKey is ZOPOUVQXPOTQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O7/c1-7-10(19-8(2)14)5-6-13(17,12(16)18-4)11(7)20-9(3)15/h7,10-11,17H,5-6H2,1-4H3.
What are the key properties of methyl 2,4-diacetyloxy-1-hydroxy-3-methylcyclohexane-1-carboxylate?
methyl 2,4-diacetyloxy-1-hydroxy-3-methylcyclohexane-1-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-diacetyloxy-1-hydroxy-3-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 90475845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).