About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate (PubChem CID 18336216) has the molecular formula C24H38O3
and a molecular weight of 374.57 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate.
Molecular Properties
| Compound Name | (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate |
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| PubChem CID | 18336216 |
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| Molecular Formula | C24H38O3 |
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| Molecular Weight | 374.57 g/mol |
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| Exact Mass | 374.28 |
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| IUPAC Name | (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate |
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| SMILES | CCC1(OC(=O)CC2(O)CCCC23CC2CC3C(C)C2C)CC2CCC1C2 |
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| InChI | InChI=1S/C24H38O3/c1-4-23(12-17-6-7-19(23)10-17)27-21(25)14-24(26)9-5-8-22(24)13-18-11-20(22)16(3)15(18)2/h15-20,26H,4-14H2,1-3H3 |
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| InChIKey | IWXHONMPZCHXHC-UHFFFAOYSA-N |
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| XLogP | 5.10 |
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| TPSA | 46.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 374.57 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Analyze (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate (CID 18336216) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate is CCC1(OC(=O)CC2(O)CCCC23CC2CC3C(C)C2C)CC2CCC1C2.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate?
The InChIKey is IWXHONMPZCHXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-4-23(12-17-6-7-19(23)10-17)27-21(25)14-24(26)9-5-8-22(24)13-18-11-20(22)16(3)15(18)2/h15-20,26H,4-14H2,1-3H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate has a molecular weight of 374.57 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate is sourced from PubChem (CID 18336216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).