[(6R)-6-ethoxy-7,7,7-trifluoroheptyl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C21H29F3O4 — CID 162230569

IUPAC[(6R)-6-ethoxy-7,7,7-trifluoroheptyl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCO[C@H](CCCCCOC(=O)C1CCc2cc(O)ccc2C1C)C(F)(F)F
InChIInChI=1S/C21H29F3O4/c1-3-27-19(21(22,23)24)7-5-4-6-12-28-20(26)18-10-8-15-13-16(25)9-11-17(15)14(18)2/h9,11,13-14,18-19,25H,3-8,10,12H2,1-2H3/t14?,18?,19-/m1/s1
InChIKeyZVJDMXIRMFBQQI-DNOPENIRSA-N
MW402.45 g/mol
LogP5.13
Rot. Bonds9

About [(6R)-6-ethoxy-7,7,7-trifluoroheptyl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate

[(6R)-6-ethoxy-7,7,7-trifluoroheptyl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 162230569) has the molecular formula C21H29F3O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is [(6R)-6-ethoxy-7,7,7-trifluoroheptyl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(6R)-6-ethoxy-7,7,7-trifluoroheptyl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID162230569
Molecular FormulaC21H29F3O4
Molecular Weight402.45 g/mol
Exact Mass402.20
IUPAC Name[(6R)-6-ethoxy-7,7,7-trifluoroheptyl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCO[C@H](CCCCCOC(=O)C1CCc2cc(O)ccc2C1C)C(F)(F)F
InChIInChI=1S/C21H29F3O4/c1-3-27-19(21(22,23)24)7-5-4-6-12-28-20(26)18-10-8-15-13-16(25)9-11-17(15)14(18)2/h9,11,13-14,18-19,25H,3-8,10,12H2,1-2H3/t14?,18?,19-/m1/s1
InChIKeyZVJDMXIRMFBQQI-DNOPENIRSA-N
XLogP5.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(6R)-6-ethoxy-7,7,7-trifluoroheptyl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 18391522
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 6-hydroxynaphthalene-2-carboxylate
CID 67657308
7-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115057019
2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 124566758
[(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-[4-[(5S)-5-methylheptoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 56628815
2-fluoroethyl (16R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
CID 10247156
6-fluoro-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115057049
ethyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 10242614
methyl 2-(5-hydroxy-2,3-dihydro-1H-inden-1-yl)propanoate
CID 23529442
2-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-N,N-dimethylacetamide
CID 107684947
5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate
CID 161190544
[(2R)-1,1,1-trifluorooctan-2-yl] 6-[3-(4-decoxyphenyl)prop-2-ynoyloxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 139654140

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-ethoxy-7,7,7-trifluoroheptyl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [(6R)-6-ethoxy-7,7,7-trifluoroheptyl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 162230569) is [(6R)-6-ethoxy-7,7,7-trifluoroheptyl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [(6R)-6-ethoxy-7,7,7-trifluoroheptyl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [(6R)-6-ethoxy-7,7,7-trifluoroheptyl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate is CCO[C@H](CCCCCOC(=O)C1CCc2cc(O)ccc2C1C)C(F)(F)F.
What is the InChIKey of [(6R)-6-ethoxy-7,7,7-trifluoroheptyl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is ZVJDMXIRMFBQQI-DNOPENIRSA-N. The full InChI is InChI=1S/C21H29F3O4/c1-3-27-19(21(22,23)24)7-5-4-6-12-28-20(26)18-10-8-15-13-16(25)9-11-17(15)14(18)2/h9,11,13-14,18-19,25H,3-8,10,12H2,1-2H3/t14?,18?,19-/m1/s1.
What are the key properties of [(6R)-6-ethoxy-7,7,7-trifluoroheptyl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
[(6R)-6-ethoxy-7,7,7-trifluoroheptyl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-ethoxy-7,7,7-trifluoroheptyl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 162230569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).