ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropanoate

C17H28O3 — CID 135034664

IUPACethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)[C@]1(C)[C@H](C)C=C[C@@H]2CCCC[C@H]21
InChIInChI=1S/C17H28O3/c1-4-20-16(19)11-15(18)17(3)12(2)9-10-13-7-5-6-8-14(13)17/h9-10,12-15,18H,4-8,11H2,1-3H3/t12-,13+,14-,15?,17-/m1/s1
InChIKeyBLXGZBZYLKOGGM-ZABMELLYSA-N
MW280.41 g/mol
LogP3.32
Rot. Bonds4

About ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropanoate

ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropanoate (PubChem CID 135034664) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropanoate
PubChem CID135034664
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)[C@]1(C)[C@H](C)C=C[C@@H]2CCCC[C@H]21
InChIInChI=1S/C17H28O3/c1-4-20-16(19)11-15(18)17(3)12(2)9-10-13-7-5-6-8-14(13)17/h9-10,12-15,18H,4-8,11H2,1-3H3/t12-,13+,14-,15?,17-/m1/s1
InChIKeyBLXGZBZYLKOGGM-ZABMELLYSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropanoate 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 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropanoate?
The IUPAC name of ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropanoate (CID 135034664) is ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropanoate is CCOC(=O)CC(O)[C@]1(C)[C@H](C)C=C[C@@H]2CCCC[C@H]21.
What is the InChIKey of ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropanoate?
The InChIKey is BLXGZBZYLKOGGM-ZABMELLYSA-N. The full InChI is InChI=1S/C17H28O3/c1-4-20-16(19)11-15(18)17(3)12(2)9-10-13-7-5-6-8-14(13)17/h9-10,12-15,18H,4-8,11H2,1-3H3/t12-,13+,14-,15?,17-/m1/s1.
What are the key properties of ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropanoate?
ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropanoate has a molecular weight of 280.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropanoate is sourced from PubChem (CID 135034664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).