5-(1-adamantyloxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid

C26H36O4 — CID 23550727

IUPAC5-(1-adamantyloxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
SMILESCC1C(C)C2CC1C1C3CC(C(C(=O)OC45CC6CC(CC(C6)C4)C5)C3C(=O)O)C21
InChIInChI=1S/C26H36O4/c1-11-12(2)17-6-16(11)20-18-7-19(21(17)20)23(22(18)24(27)28)25(29)30-26-8-13-3-14(9-26)5-15(4-13)10-26/h11-23H,3-10H2,1-2H3,(H,27,28)
InChIKeyAFPJUBWCUMCUTF-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.62
Rot. Bonds3

About 5-(1-adamantyloxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid

5-(1-adamantyloxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid (PubChem CID 23550727) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 5-(1-adamantyloxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-adamantyloxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
PubChem CID23550727
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name5-(1-adamantyloxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
SMILESCC1C(C)C2CC1C1C3CC(C(C(=O)OC45CC6CC(CC(C6)C4)C5)C3C(=O)O)C21
InChIInChI=1S/C26H36O4/c1-11-12(2)17-6-16(11)20-18-7-19(21(17)20)23(22(18)24(27)28)25(29)30-26-8-13-3-14(9-26)5-15(4-13)10-26/h11-23H,3-10H2,1-2H3,(H,27,28)
InChIKeyAFPJUBWCUMCUTF-UHFFFAOYSA-N
XLogP4.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyloxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The IUPAC name of 5-(1-adamantyloxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid (CID 23550727) is 5-(1-adamantyloxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid.
What is the SMILES notation for 5-(1-adamantyloxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The canonical SMILES for 5-(1-adamantyloxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid is CC1C(C)C2CC1C1C3CC(C(C(=O)OC45CC6CC(CC(C6)C4)C5)C3C(=O)O)C21.
What is the InChIKey of 5-(1-adamantyloxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The InChIKey is AFPJUBWCUMCUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-11-12(2)17-6-16(11)20-18-7-19(21(17)20)23(22(18)24(27)28)25(29)30-26-8-13-3-14(9-26)5-15(4-13)10-26/h11-23H,3-10H2,1-2H3,(H,27,28).
What are the key properties of 5-(1-adamantyloxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
5-(1-adamantyloxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid has a molecular weight of 412.57 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyloxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid is sourced from PubChem (CID 23550727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).