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

C24H36O5 — CID 23531642

IUPAC3-O-(1-adamantyl) 2-O-(ethoxymethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36O5/c1-4-27-12-28-22(25)20-18-8-19(14(3)13(18)2)21(20)23(26)29-24-9-15-5-16(10-24)7-17(6-15)11-24/h13-21H,4-12H2,1-3H3
InChIKeyJXJCVDIAXKLPLT-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.19
Rot. Bonds6

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

3-O-(1-adamantyl) 2-O-(ethoxymethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 23531642) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is 3-O-(1-adamantyl) 2-O-(ethoxymethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(1-adamantyl) 2-O-(ethoxymethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID23531642
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name3-O-(1-adamantyl) 2-O-(ethoxymethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36O5/c1-4-27-12-28-22(25)20-18-8-19(14(3)13(18)2)21(20)23(26)29-24-9-15-5-16(10-24)7-17(6-15)11-24/h13-21H,4-12H2,1-3H3
InChIKeyJXJCVDIAXKLPLT-UHFFFAOYSA-N
XLogP4.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-(1-adamantyl) 2-O-(ethoxymethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 3-O-(1-adamantyl) 2-O-(ethoxymethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 23531642) is 3-O-(1-adamantyl) 2-O-(ethoxymethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-(1-adamantyl) 2-O-(ethoxymethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 3-O-(1-adamantyl) 2-O-(ethoxymethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-O-(1-adamantyl) 2-O-(ethoxymethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is JXJCVDIAXKLPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O5/c1-4-27-12-28-22(25)20-18-8-19(14(3)13(18)2)21(20)23(26)29-24-9-15-5-16(10-24)7-17(6-15)11-24/h13-21H,4-12H2,1-3H3.
What are the key properties of 3-O-(1-adamantyl) 2-O-(ethoxymethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
3-O-(1-adamantyl) 2-O-(ethoxymethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 404.55 g/mol, XLogP of 4.19, 6 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-(ethoxymethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 23531642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).