4-O-(2-adamantyl) 5-O-(2-ethoxybutan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate

C32H48O5 — CID 20693865

IUPAC4-O-(2-adamantyl) 5-O-(2-ethoxybutan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
SMILESCCOC(C)(CC)OC(=O)C1C2CC(C1C(=O)OC1C3CC4CC(C3)CC1C4)C1C3CC(C(C)C3C)C21
InChIInChI=1S/C32H48O5/c1-6-32(5,35-7-2)37-31(34)28-24-14-23(25-21-13-22(26(24)25)16(4)15(21)3)27(28)30(33)36-29-19-9-17-8-18(11-19)12-20(29)10-17/h15-29H,6-14H2,1-5H3
InChIKeyWNFITQXESXFXSL-UHFFFAOYSA-N
MW512.73 g/mol
LogP6.10
Rot. Bonds7

About 4-O-(2-adamantyl) 5-O-(2-ethoxybutan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate

4-O-(2-adamantyl) 5-O-(2-ethoxybutan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (PubChem CID 20693865) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is 4-O-(2-adamantyl) 5-O-(2-ethoxybutan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.

Molecular Properties

Compound Name4-O-(2-adamantyl) 5-O-(2-ethoxybutan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
PubChem CID20693865
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Name4-O-(2-adamantyl) 5-O-(2-ethoxybutan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
SMILESCCOC(C)(CC)OC(=O)C1C2CC(C1C(=O)OC1C3CC4CC(C3)CC1C4)C1C3CC(C(C)C3C)C21
InChIInChI=1S/C32H48O5/c1-6-32(5,35-7-2)37-31(34)28-24-14-23(25-21-13-22(26(24)25)16(4)15(21)3)27(28)30(33)36-29-19-9-17-8-18(11-19)12-20(29)10-17/h15-29H,6-14H2,1-5H3
InChIKeyWNFITQXESXFXSL-UHFFFAOYSA-N
XLogP6.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-O-(2-adamantyl) 5-O-(2-ethoxybutan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-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 4-O-(2-adamantyl) 5-O-(2-ethoxybutan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The IUPAC name of 4-O-(2-adamantyl) 5-O-(2-ethoxybutan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (CID 20693865) is 4-O-(2-adamantyl) 5-O-(2-ethoxybutan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.
What is the SMILES notation for 4-O-(2-adamantyl) 5-O-(2-ethoxybutan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The canonical SMILES for 4-O-(2-adamantyl) 5-O-(2-ethoxybutan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is CCOC(C)(CC)OC(=O)C1C2CC(C1C(=O)OC1C3CC4CC(C3)CC1C4)C1C3CC(C(C)C3C)C21.
What is the InChIKey of 4-O-(2-adamantyl) 5-O-(2-ethoxybutan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The InChIKey is WNFITQXESXFXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O5/c1-6-32(5,35-7-2)37-31(34)28-24-14-23(25-21-13-22(26(24)25)16(4)15(21)3)27(28)30(33)36-29-19-9-17-8-18(11-19)12-20(29)10-17/h15-29H,6-14H2,1-5H3.
What are the key properties of 4-O-(2-adamantyl) 5-O-(2-ethoxybutan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
4-O-(2-adamantyl) 5-O-(2-ethoxybutan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate has a molecular weight of 512.73 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-adamantyl) 5-O-(2-ethoxybutan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is sourced from PubChem (CID 20693865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).