ditert-butyl 1'-ethyl-3'-methyl-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexane]-1',3'-dicarboxylate

C25H40O5 — CID 20591426

IUPACditert-butyl 1'-ethyl-3'-methyl-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexane]-1',3'-dicarboxylate
SMILESCCC1(C(=O)OC(C)(C)C)CC(C)(C(=O)OC(C)(C)C)CC2(C1)C(=O)C1CCC2C1
InChIInChI=1S/C25H40O5/c1-9-24(20(28)30-22(5,6)7)13-23(8,19(27)29-21(2,3)4)14-25(15-24)17-11-10-16(12-17)18(25)26/h16-17H,9-15H2,1-8H3
InChIKeyZPJBPMJZBCQJIG-UHFFFAOYSA-N
MW420.59 g/mol
LogP5.24
Rot. Bonds3

About ditert-butyl 1'-ethyl-3'-methyl-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexane]-1',3'-dicarboxylate

ditert-butyl 1'-ethyl-3'-methyl-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexane]-1',3'-dicarboxylate (PubChem CID 20591426) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is ditert-butyl 1'-ethyl-3'-methyl-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexane]-1',3'-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 1'-ethyl-3'-methyl-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexane]-1',3'-dicarboxylate
PubChem CID20591426
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Nameditert-butyl 1'-ethyl-3'-methyl-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexane]-1',3'-dicarboxylate
SMILESCCC1(C(=O)OC(C)(C)C)CC(C)(C(=O)OC(C)(C)C)CC2(C1)C(=O)C1CCC2C1
InChIInChI=1S/C25H40O5/c1-9-24(20(28)30-22(5,6)7)13-23(8,19(27)29-21(2,3)4)14-25(15-24)17-11-10-16(12-17)18(25)26/h16-17H,9-15H2,1-8H3
InChIKeyZPJBPMJZBCQJIG-UHFFFAOYSA-N
XLogP5.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1'-ethyl-3'-methyl-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexane]-1',3'-dicarboxylate?
The IUPAC name of ditert-butyl 1'-ethyl-3'-methyl-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexane]-1',3'-dicarboxylate (CID 20591426) is ditert-butyl 1'-ethyl-3'-methyl-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexane]-1',3'-dicarboxylate.
What is the SMILES notation for ditert-butyl 1'-ethyl-3'-methyl-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexane]-1',3'-dicarboxylate?
The canonical SMILES for ditert-butyl 1'-ethyl-3'-methyl-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexane]-1',3'-dicarboxylate is CCC1(C(=O)OC(C)(C)C)CC(C)(C(=O)OC(C)(C)C)CC2(C1)C(=O)C1CCC2C1.
What is the InChIKey of ditert-butyl 1'-ethyl-3'-methyl-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexane]-1',3'-dicarboxylate?
The InChIKey is ZPJBPMJZBCQJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-9-24(20(28)30-22(5,6)7)13-23(8,19(27)29-21(2,3)4)14-25(15-24)17-11-10-16(12-17)18(25)26/h16-17H,9-15H2,1-8H3.
What are the key properties of ditert-butyl 1'-ethyl-3'-methyl-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexane]-1',3'-dicarboxylate?
ditert-butyl 1'-ethyl-3'-methyl-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexane]-1',3'-dicarboxylate has a molecular weight of 420.59 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1'-ethyl-3'-methyl-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexane]-1',3'-dicarboxylate is sourced from PubChem (CID 20591426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).