1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C36H56O5 — CID 89298658

IUPAC1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(C)(C)CC(C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOCC34CC5CC(CC(C5)C3)C4)C21)C(C)(C)C
InChIInChI=1S/C36H56O5/c1-34(2,3)17-28(35(4,5)6)33(38)41-29-13-24-12-27(29)31-25-10-23(30(24)31)11-26(25)32(37)40-19-39-18-36-14-20-7-21(15-36)9-22(8-20)16-36/h20-31H,7-19H2,1-6H3
InChIKeyOHQBXJRNEVYJMP-UHFFFAOYSA-N
MW568.84 g/mol
LogP7.66
Rot. Bonds8

About 1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 89298658) has the molecular formula C36H56O5 and a molecular weight of 568.84 g/mol. Its IUPAC name is 1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID89298658
Molecular FormulaC36H56O5
Molecular Weight568.84 g/mol
Exact Mass568.41
IUPAC Name1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(C)(C)CC(C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOCC34CC5CC(CC(C5)C3)C4)C21)C(C)(C)C
InChIInChI=1S/C36H56O5/c1-34(2,3)17-28(35(4,5)6)33(38)41-29-13-24-12-27(29)31-25-10-23(30(24)31)11-26(25)32(37)40-19-39-18-36-14-20-7-21(15-36)9-22(8-20)16-36/h20-31H,7-19H2,1-6H3
InChIKeyOHQBXJRNEVYJMP-UHFFFAOYSA-N
XLogP7.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.84
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[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 1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of 1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 89298658) is 1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for 1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for 1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC(C)(C)CC(C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOCC34CC5CC(CC(C5)C3)C4)C21)C(C)(C)C.
What is the InChIKey of 1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is OHQBXJRNEVYJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56O5/c1-34(2,3)17-28(35(4,5)6)33(38)41-29-13-24-12-27(29)31-25-10-23(30(24)31)11-26(25)32(37)40-19-39-18-36-14-20-7-21(15-36)9-22(8-20)16-36/h20-31H,7-19H2,1-6H3.
What are the key properties of 1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 568.84 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 89298658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).