2-adamantyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C25H36O2 — CID 23550728

IUPAC2-adamantyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OC4C5CC6CC(C5)CC4C6)C(C3)C21
InChIInChI=1S/C25H36O2/c1-11-12(2)19-10-18(11)22-15-8-20(23(19)22)21(9-15)25(26)27-24-16-4-13-3-14(6-16)7-17(24)5-13/h11-24H,3-10H2,1-2H3
InChIKeyVJVFMRDDGKHGJF-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.16
Rot. Bonds2

About 2-adamantyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

2-adamantyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 23550728) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is 2-adamantyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name2-adamantyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID23550728
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name2-adamantyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OC4C5CC6CC(C5)CC4C6)C(C3)C21
InChIInChI=1S/C25H36O2/c1-11-12(2)19-10-18(11)22-15-8-20(23(19)22)21(9-15)25(26)27-24-16-4-13-3-14(6-16)7-17(24)5-13/h11-24H,3-10H2,1-2H3
InChIKeyVJVFMRDDGKHGJF-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 2-adamantyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate 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 2-adamantyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of 2-adamantyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 23550728) is 2-adamantyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for 2-adamantyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for 2-adamantyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC1C(C)C2CC1C1C3CC(C(=O)OC4C5CC6CC(C5)CC4C6)C(C3)C21.
What is the InChIKey of 2-adamantyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is VJVFMRDDGKHGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2/c1-11-12(2)19-10-18(11)22-15-8-20(23(19)22)21(9-15)25(26)27-24-16-4-13-3-14(6-16)7-17(24)5-13/h11-24H,3-10H2,1-2H3.
What are the key properties of 2-adamantyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
2-adamantyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 368.56 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 23550728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).