diethyl 6-cyclohexyl-7a-hydroxy-7-oxo-4,5-dihydro-[1,3]dioxino[4,5-c]pyrrole-4a,5-dicarboxylate

C18H27NO8 — CID 44726650

IUPACdiethyl 6-cyclohexyl-7a-hydroxy-7-oxo-4,5-dihydro-[1,3]dioxino[4,5-c]pyrrole-4a,5-dicarboxylate
SMILESCCOC(=O)C1N(C2CCCCC2)C(=O)C2(O)OCOCC12C(=O)OCC
InChIInChI=1S/C18H27NO8/c1-3-25-14(20)13-17(16(22)26-4-2)10-24-11-27-18(17,23)15(21)19(13)12-8-6-5-7-9-12/h12-13,23H,3-11H2,1-2H3
InChIKeyJZSCNTAEICMCCU-UHFFFAOYSA-N
MW385.41 g/mol
LogP0.34
Rot. Bonds5

About diethyl 6-cyclohexyl-7a-hydroxy-7-oxo-4,5-dihydro-[1,3]dioxino[4,5-c]pyrrole-4a,5-dicarboxylate

diethyl 6-cyclohexyl-7a-hydroxy-7-oxo-4,5-dihydro-[1,3]dioxino[4,5-c]pyrrole-4a,5-dicarboxylate (PubChem CID 44726650) has the molecular formula C18H27NO8 and a molecular weight of 385.41 g/mol. Its IUPAC name is diethyl 6-cyclohexyl-7a-hydroxy-7-oxo-4,5-dihydro-[1,3]dioxino[4,5-c]pyrrole-4a,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-cyclohexyl-7a-hydroxy-7-oxo-4,5-dihydro-[1,3]dioxino[4,5-c]pyrrole-4a,5-dicarboxylate
PubChem CID44726650
Molecular FormulaC18H27NO8
Molecular Weight385.41 g/mol
Exact Mass385.17
IUPAC Namediethyl 6-cyclohexyl-7a-hydroxy-7-oxo-4,5-dihydro-[1,3]dioxino[4,5-c]pyrrole-4a,5-dicarboxylate
SMILESCCOC(=O)C1N(C2CCCCC2)C(=O)C2(O)OCOCC12C(=O)OCC
InChIInChI=1S/C18H27NO8/c1-3-25-14(20)13-17(16(22)26-4-2)10-24-11-27-18(17,23)15(21)19(13)12-8-6-5-7-9-12/h12-13,23H,3-11H2,1-2H3
InChIKeyJZSCNTAEICMCCU-UHFFFAOYSA-N
XLogP0.34
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 6-cyclohexyl-7a-hydroxy-7-oxo-4,5-dihydro-[1,3]dioxino[4,5-c]pyrrole-4a,5-dicarboxylate?
The IUPAC name of diethyl 6-cyclohexyl-7a-hydroxy-7-oxo-4,5-dihydro-[1,3]dioxino[4,5-c]pyrrole-4a,5-dicarboxylate (CID 44726650) is diethyl 6-cyclohexyl-7a-hydroxy-7-oxo-4,5-dihydro-[1,3]dioxino[4,5-c]pyrrole-4a,5-dicarboxylate.
What is the SMILES notation for diethyl 6-cyclohexyl-7a-hydroxy-7-oxo-4,5-dihydro-[1,3]dioxino[4,5-c]pyrrole-4a,5-dicarboxylate?
The canonical SMILES for diethyl 6-cyclohexyl-7a-hydroxy-7-oxo-4,5-dihydro-[1,3]dioxino[4,5-c]pyrrole-4a,5-dicarboxylate is CCOC(=O)C1N(C2CCCCC2)C(=O)C2(O)OCOCC12C(=O)OCC.
What is the InChIKey of diethyl 6-cyclohexyl-7a-hydroxy-7-oxo-4,5-dihydro-[1,3]dioxino[4,5-c]pyrrole-4a,5-dicarboxylate?
The InChIKey is JZSCNTAEICMCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO8/c1-3-25-14(20)13-17(16(22)26-4-2)10-24-11-27-18(17,23)15(21)19(13)12-8-6-5-7-9-12/h12-13,23H,3-11H2,1-2H3.
What are the key properties of diethyl 6-cyclohexyl-7a-hydroxy-7-oxo-4,5-dihydro-[1,3]dioxino[4,5-c]pyrrole-4a,5-dicarboxylate?
diethyl 6-cyclohexyl-7a-hydroxy-7-oxo-4,5-dihydro-[1,3]dioxino[4,5-c]pyrrole-4a,5-dicarboxylate has a molecular weight of 385.41 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-cyclohexyl-7a-hydroxy-7-oxo-4,5-dihydro-[1,3]dioxino[4,5-c]pyrrole-4a,5-dicarboxylate is sourced from PubChem (CID 44726650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).