4-O-(1-adamantyl) 5-O-tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate

C30H44O4 — CID 23550748

IUPAC4-O-(1-adamantyl) 5-O-tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(C(=O)OC45CC6CC(CC(C6)C4)C5)C3C(=O)OC(C)(C)C)C21
InChIInChI=1S/C30H44O4/c1-14-15(2)20-9-19(14)23-21-10-22(24(20)23)26(25(21)27(31)33-29(3,4)5)28(32)34-30-11-16-6-17(12-30)8-18(7-16)13-30/h14-26H,6-13H2,1-5H3
InChIKeySWZOLMAZEDERME-UHFFFAOYSA-N
MW468.68 g/mol
LogP5.88
Rot. Bonds3

About 4-O-(1-adamantyl) 5-O-tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate

4-O-(1-adamantyl) 5-O-tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (PubChem CID 23550748) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 4-O-(1-adamantyl) 5-O-tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.

Molecular Properties

Compound Name4-O-(1-adamantyl) 5-O-tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
PubChem CID23550748
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name4-O-(1-adamantyl) 5-O-tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(C(=O)OC45CC6CC(CC(C6)C4)C5)C3C(=O)OC(C)(C)C)C21
InChIInChI=1S/C30H44O4/c1-14-15(2)20-9-19(14)23-21-10-22(24(20)23)26(25(21)27(31)33-29(3,4)5)28(32)34-30-11-16-6-17(12-30)8-18(7-16)13-30/h14-26H,6-13H2,1-5H3
InChIKeySWZOLMAZEDERME-UHFFFAOYSA-N
XLogP5.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-(1-adamantyl) 5-O-tert-butyl 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-(1-adamantyl) 5-O-tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The IUPAC name of 4-O-(1-adamantyl) 5-O-tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (CID 23550748) is 4-O-(1-adamantyl) 5-O-tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.
What is the SMILES notation for 4-O-(1-adamantyl) 5-O-tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The canonical SMILES for 4-O-(1-adamantyl) 5-O-tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is CC1C(C)C2CC1C1C3CC(C(C(=O)OC45CC6CC(CC(C6)C4)C5)C3C(=O)OC(C)(C)C)C21.
What is the InChIKey of 4-O-(1-adamantyl) 5-O-tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The InChIKey is SWZOLMAZEDERME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O4/c1-14-15(2)20-9-19(14)23-21-10-22(24(20)23)26(25(21)27(31)33-29(3,4)5)28(32)34-30-11-16-6-17(12-30)8-18(7-16)13-30/h14-26H,6-13H2,1-5H3.
What are the key properties of 4-O-(1-adamantyl) 5-O-tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
4-O-(1-adamantyl) 5-O-tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate has a molecular weight of 468.68 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-adamantyl) 5-O-tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is sourced from PubChem (CID 23550748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).