4-O-(2,3-diacetyloxypropyl) 1-O-(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-methylbutanedioate

C22H36O9 — CID 67026911

IUPAC4-O-(2,3-diacetyloxypropyl) 1-O-(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-methylbutanedioate
SMILESCC(=O)OCC(COC(=O)CC(C)(O)C(=O)OC1CC(C)CCC1C(C)C)OC(C)=O
InChIInChI=1S/C22H36O9/c1-13(2)18-8-7-14(3)9-19(18)31-21(26)22(6,27)10-20(25)29-12-17(30-16(5)24)11-28-15(4)23/h13-14,17-19,27H,7-12H2,1-6H3
InChIKeyXHYVXGAFRWHNLF-UHFFFAOYSA-N
MW444.52 g/mol
LogP2.17
Rot. Bonds10

About 4-O-(2,3-diacetyloxypropyl) 1-O-(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-methylbutanedioate

4-O-(2,3-diacetyloxypropyl) 1-O-(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-methylbutanedioate (PubChem CID 67026911) has the molecular formula C22H36O9 and a molecular weight of 444.52 g/mol. Its IUPAC name is 4-O-(2,3-diacetyloxypropyl) 1-O-(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-(2,3-diacetyloxypropyl) 1-O-(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-methylbutanedioate
PubChem CID67026911
Molecular FormulaC22H36O9
Molecular Weight444.52 g/mol
Exact Mass444.24
IUPAC Name4-O-(2,3-diacetyloxypropyl) 1-O-(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-methylbutanedioate
SMILESCC(=O)OCC(COC(=O)CC(C)(O)C(=O)OC1CC(C)CCC1C(C)C)OC(C)=O
InChIInChI=1S/C22H36O9/c1-13(2)18-8-7-14(3)9-19(18)31-21(26)22(6,27)10-20(25)29-12-17(30-16(5)24)11-28-15(4)23/h13-14,17-19,27H,7-12H2,1-6H3
InChIKeyXHYVXGAFRWHNLF-UHFFFAOYSA-N
XLogP2.17
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-O-(2,3-diacetyloxypropyl) 1-O-(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-methylbutanedioate?
The IUPAC name of 4-O-(2,3-diacetyloxypropyl) 1-O-(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-methylbutanedioate (CID 67026911) is 4-O-(2,3-diacetyloxypropyl) 1-O-(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-methylbutanedioate.
What is the SMILES notation for 4-O-(2,3-diacetyloxypropyl) 1-O-(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-methylbutanedioate?
The canonical SMILES for 4-O-(2,3-diacetyloxypropyl) 1-O-(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-methylbutanedioate is CC(=O)OCC(COC(=O)CC(C)(O)C(=O)OC1CC(C)CCC1C(C)C)OC(C)=O.
What is the InChIKey of 4-O-(2,3-diacetyloxypropyl) 1-O-(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-methylbutanedioate?
The InChIKey is XHYVXGAFRWHNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O9/c1-13(2)18-8-7-14(3)9-19(18)31-21(26)22(6,27)10-20(25)29-12-17(30-16(5)24)11-28-15(4)23/h13-14,17-19,27H,7-12H2,1-6H3.
What are the key properties of 4-O-(2,3-diacetyloxypropyl) 1-O-(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-methylbutanedioate?
4-O-(2,3-diacetyloxypropyl) 1-O-(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-methylbutanedioate has a molecular weight of 444.52 g/mol, XLogP of 2.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,3-diacetyloxypropyl) 1-O-(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-methylbutanedioate is sourced from PubChem (CID 67026911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).