3-O-(1-adamantyl) 2-O-(2-ethoxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

C25H38O5 — CID 23550659

IUPAC3-O-(1-adamantyl) 2-O-(2-ethoxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOCCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H38O5/c1-4-28-5-6-29-23(26)21-19-10-20(15(3)14(19)2)22(21)24(27)30-25-11-16-7-17(12-25)9-18(8-16)13-25/h14-22H,4-13H2,1-3H3
InChIKeyJMQQGRBJNFTSDK-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.23
Rot. Bonds7

About 3-O-(1-adamantyl) 2-O-(2-ethoxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

3-O-(1-adamantyl) 2-O-(2-ethoxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 23550659) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is 3-O-(1-adamantyl) 2-O-(2-ethoxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(1-adamantyl) 2-O-(2-ethoxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID23550659
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name3-O-(1-adamantyl) 2-O-(2-ethoxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOCCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H38O5/c1-4-28-5-6-29-23(26)21-19-10-20(15(3)14(19)2)22(21)24(27)30-25-11-16-7-17(12-25)9-18(8-16)13-25/h14-22H,4-13H2,1-3H3
InChIKeyJMQQGRBJNFTSDK-UHFFFAOYSA-N
XLogP4.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-O-(1-adamantyl) 2-O-(2-ethoxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-(1-adamantyl) 2-O-(2-ethoxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 3-O-(1-adamantyl) 2-O-(2-ethoxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 23550659) is 3-O-(1-adamantyl) 2-O-(2-ethoxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-(1-adamantyl) 2-O-(2-ethoxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 3-O-(1-adamantyl) 2-O-(2-ethoxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOCCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-O-(1-adamantyl) 2-O-(2-ethoxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is JMQQGRBJNFTSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O5/c1-4-28-5-6-29-23(26)21-19-10-20(15(3)14(19)2)22(21)24(27)30-25-11-16-7-17(12-25)9-18(8-16)13-25/h14-22H,4-13H2,1-3H3.
What are the key properties of 3-O-(1-adamantyl) 2-O-(2-ethoxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
3-O-(1-adamantyl) 2-O-(2-ethoxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 418.57 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1-adamantyl) 2-O-(2-ethoxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 23550659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).