(3-hydroxy-1-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C20H30O3 — CID 18336297

IUPAC(3-hydroxy-1-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC34CC5CC(CC(O)(C5)C3)C4)C(C2)C1C
InChIInChI=1S/C20H30O3/c1-11-12(2)16-4-15(11)5-17(16)18(21)23-20-8-13-3-14(9-20)7-19(22,6-13)10-20/h11-17,22H,3-10H2,1-2H3
InChIKeyLCOUACXTKPUYBV-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.54
Rot. Bonds2

About (3-hydroxy-1-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

(3-hydroxy-1-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18336297) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18336297
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3-hydroxy-1-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC34CC5CC(CC(O)(C5)C3)C4)C(C2)C1C
InChIInChI=1S/C20H30O3/c1-11-12(2)16-4-15(11)5-17(16)18(21)23-20-8-13-3-14(9-20)7-19(22,6-13)10-20/h11-17,22H,3-10H2,1-2H3
InChIKeyLCOUACXTKPUYBV-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (3-hydroxy-1-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 18336297) is (3-hydroxy-1-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC34CC5CC(CC(O)(C5)C3)C4)C(C2)C1C.
What is the InChIKey of (3-hydroxy-1-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LCOUACXTKPUYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-11-12(2)16-4-15(11)5-17(16)18(21)23-20-8-13-3-14(9-20)7-19(22,6-13)10-20/h11-17,22H,3-10H2,1-2H3.
What are the key properties of (3-hydroxy-1-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
(3-hydroxy-1-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 318.46 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18336297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).