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

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Related Compounds

1-adamantyl 3-(2-hydroxyethoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59119077
2-[2-(2-ethoxyethoxy)ethoxycarbonyl]-3,5-diethylcyclopentane-1-carboxylic acid
CID 54208615
4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
CID 54125944
carbonic acid;1-(2-ethoxyethyl)adamantane
CID 70179289
1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
CID 67476826
2-O,3-O,4-O,5-O,6-O-pentakis(2-ethenoxyethyl) 1-O-(2-ethoxyethyl) cyclohexane-1,2,3,4,5,6-hexacarboxylate
CID 149463478
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
4-O-(1-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 90440465
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
9-O-ethyl 8-O-(2-hydroxyethyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 54286461
bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate
CID 10972269
1-adamantyl 2-aminoprop-2-enoate
CID 159464561

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).