ethyl 2-[(1S,9R)-11-tert-butyl-13-oxo-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl]acetate

C21H28O3 — CID 135034883

IUPACethyl 2-[(1S,9R)-11-tert-butyl-13-oxo-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl]acetate
SMILESCCOC(=O)CC1c2ccccc2[C@@H]2CC(C(C)(C)C)C[C@H]1C2=O
InChIInChI=1S/C21H28O3/c1-5-24-19(22)12-16-14-8-6-7-9-15(14)17-10-13(21(2,3)4)11-18(16)20(17)23/h6-9,13,16-18H,5,10-12H2,1-4H3/t13?,16?,17-,18+/m0/s1
InChIKeyJRIOXZWGKMZYHB-GGXGYQBMSA-N
MW328.45 g/mol
LogP4.46
Rot. Bonds3

About ethyl 2-[(1S,9R)-11-tert-butyl-13-oxo-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl]acetate

ethyl 2-[(1S,9R)-11-tert-butyl-13-oxo-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl]acetate (PubChem CID 135034883) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is ethyl 2-[(1S,9R)-11-tert-butyl-13-oxo-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,9R)-11-tert-butyl-13-oxo-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl]acetate
PubChem CID135034883
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Nameethyl 2-[(1S,9R)-11-tert-butyl-13-oxo-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl]acetate
SMILESCCOC(=O)CC1c2ccccc2[C@@H]2CC(C(C)(C)C)C[C@H]1C2=O
InChIInChI=1S/C21H28O3/c1-5-24-19(22)12-16-14-8-6-7-9-15(14)17-10-13(21(2,3)4)11-18(16)20(17)23/h6-9,13,16-18H,5,10-12H2,1-4H3/t13?,16?,17-,18+/m0/s1
InChIKeyJRIOXZWGKMZYHB-GGXGYQBMSA-N
XLogP4.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(1S,9R)-11-tert-butyl-13-oxo-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl]acetate 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 ethyl 2-[(1S,9R)-11-tert-butyl-13-oxo-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl]acetate?
The IUPAC name of ethyl 2-[(1S,9R)-11-tert-butyl-13-oxo-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl]acetate (CID 135034883) is ethyl 2-[(1S,9R)-11-tert-butyl-13-oxo-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,9R)-11-tert-butyl-13-oxo-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl]acetate?
The canonical SMILES for ethyl 2-[(1S,9R)-11-tert-butyl-13-oxo-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl]acetate is CCOC(=O)CC1c2ccccc2[C@@H]2CC(C(C)(C)C)C[C@H]1C2=O.
What is the InChIKey of ethyl 2-[(1S,9R)-11-tert-butyl-13-oxo-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl]acetate?
The InChIKey is JRIOXZWGKMZYHB-GGXGYQBMSA-N. The full InChI is InChI=1S/C21H28O3/c1-5-24-19(22)12-16-14-8-6-7-9-15(14)17-10-13(21(2,3)4)11-18(16)20(17)23/h6-9,13,16-18H,5,10-12H2,1-4H3/t13?,16?,17-,18+/m0/s1.
What are the key properties of ethyl 2-[(1S,9R)-11-tert-butyl-13-oxo-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl]acetate?
ethyl 2-[(1S,9R)-11-tert-butyl-13-oxo-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl]acetate has a molecular weight of 328.45 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,9R)-11-tert-butyl-13-oxo-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl]acetate is sourced from PubChem (CID 135034883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).