ethyl (1S,2R)-1-hydroxy-2-methyl-1-(trifluoromethyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate

C15H21F3O3 — CID 15093676

IUPACethyl (1S,2R)-1-hydroxy-2-methyl-1-(trifluoromethyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC2=C(CCCC2)[C@@]1(O)C(F)(F)F
InChIInChI=1S/C15H21F3O3/c1-3-21-12(19)13(2)9-8-10-6-4-5-7-11(10)14(13,20)15(16,17)18/h20H,3-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyAGMCWNBJPXTDTN-KBPBESRZSA-N
MW306.32 g/mol
LogP3.51
Rot. Bonds2

About ethyl (1S,2R)-1-hydroxy-2-methyl-1-(trifluoromethyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate

ethyl (1S,2R)-1-hydroxy-2-methyl-1-(trifluoromethyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate (PubChem CID 15093676) has the molecular formula C15H21F3O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is ethyl (1S,2R)-1-hydroxy-2-methyl-1-(trifluoromethyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R)-1-hydroxy-2-methyl-1-(trifluoromethyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate
PubChem CID15093676
Molecular FormulaC15H21F3O3
Molecular Weight306.32 g/mol
Exact Mass306.14
IUPAC Nameethyl (1S,2R)-1-hydroxy-2-methyl-1-(trifluoromethyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC2=C(CCCC2)[C@@]1(O)C(F)(F)F
InChIInChI=1S/C15H21F3O3/c1-3-21-12(19)13(2)9-8-10-6-4-5-7-11(10)14(13,20)15(16,17)18/h20H,3-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyAGMCWNBJPXTDTN-KBPBESRZSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R)-1-hydroxy-2-methyl-1-(trifluoromethyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate?
The IUPAC name of ethyl (1S,2R)-1-hydroxy-2-methyl-1-(trifluoromethyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate (CID 15093676) is ethyl (1S,2R)-1-hydroxy-2-methyl-1-(trifluoromethyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R)-1-hydroxy-2-methyl-1-(trifluoromethyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl (1S,2R)-1-hydroxy-2-methyl-1-(trifluoromethyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate is CCOC(=O)[C@]1(C)CCC2=C(CCCC2)[C@@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (1S,2R)-1-hydroxy-2-methyl-1-(trifluoromethyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate?
The InChIKey is AGMCWNBJPXTDTN-KBPBESRZSA-N. The full InChI is InChI=1S/C15H21F3O3/c1-3-21-12(19)13(2)9-8-10-6-4-5-7-11(10)14(13,20)15(16,17)18/h20H,3-9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of ethyl (1S,2R)-1-hydroxy-2-methyl-1-(trifluoromethyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate?
ethyl (1S,2R)-1-hydroxy-2-methyl-1-(trifluoromethyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R)-1-hydroxy-2-methyl-1-(trifluoromethyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 15093676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).