[4-(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxycyclohexyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

C18H24O10 — CID 102303855

IUPAC[4-(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxycyclohexyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
SMILESCC1(C(=O)OC2CCC(OC(=O)C3(C)COC(=O)OC3)CC2)COC(=O)OC1
InChIInChI=1S/C18H24O10/c1-17(7-23-15(21)24-8-17)13(19)27-11-3-5-12(6-4-11)28-14(20)18(2)9-25-16(22)26-10-18/h11-12H,3-10H2,1-2H3
InChIKeyOAWPQBYDICTAEQ-UHFFFAOYSA-N
MW400.38 g/mol
LogP1.73
Rot. Bonds4

About [4-(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxycyclohexyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

[4-(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxycyclohexyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (PubChem CID 102303855) has the molecular formula C18H24O10 and a molecular weight of 400.38 g/mol. Its IUPAC name is [4-(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxycyclohexyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name[4-(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxycyclohexyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
PubChem CID102303855
Molecular FormulaC18H24O10
Molecular Weight400.38 g/mol
Exact Mass400.14
IUPAC Name[4-(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxycyclohexyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
SMILESCC1(C(=O)OC2CCC(OC(=O)C3(C)COC(=O)OC3)CC2)COC(=O)OC1
InChIInChI=1S/C18H24O10/c1-17(7-23-15(21)24-8-17)13(19)27-11-3-5-12(6-4-11)28-14(20)18(2)9-25-16(22)26-10-18/h11-12H,3-10H2,1-2H3
InChIKeyOAWPQBYDICTAEQ-UHFFFAOYSA-N
XLogP1.73
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxycyclohexyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The IUPAC name of [4-(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxycyclohexyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (CID 102303855) is [4-(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxycyclohexyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.
What is the SMILES notation for [4-(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxycyclohexyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The canonical SMILES for [4-(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxycyclohexyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is CC1(C(=O)OC2CCC(OC(=O)C3(C)COC(=O)OC3)CC2)COC(=O)OC1.
What is the InChIKey of [4-(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxycyclohexyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The InChIKey is OAWPQBYDICTAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O10/c1-17(7-23-15(21)24-8-17)13(19)27-11-3-5-12(6-4-11)28-14(20)18(2)9-25-16(22)26-10-18/h11-12H,3-10H2,1-2H3.
What are the key properties of [4-(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxycyclohexyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
[4-(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxycyclohexyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate has a molecular weight of 400.38 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxycyclohexyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 102303855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).