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

C21H29F3O4 — CID 18397090

IUPAC[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCOCCCCC[C@@H](OC(=O)C1CCc2cc(O)ccc2C1C)C(F)(F)F
InChIInChI=1S/C21H29F3O4/c1-3-27-12-6-4-5-7-19(21(22,23)24)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
InChIKeyJVXUZNIBJMLZJL-DNOPENIRSA-N
MW402.45 g/mol
LogP5.13
Rot. Bonds9

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

[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 18397090) has the molecular formula C21H29F3O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is [(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID18397090
Molecular FormulaC21H29F3O4
Molecular Weight402.45 g/mol
Exact Mass402.20
IUPAC Name[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCOCCCCC[C@@H](OC(=O)C1CCc2cc(O)ccc2C1C)C(F)(F)F
InChIInChI=1S/C21H29F3O4/c1-3-27-12-6-4-5-7-19(21(22,23)24)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
InChIKeyJVXUZNIBJMLZJL-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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 18397090) is [(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate is CCOCCCCC[C@@H](OC(=O)C1CCc2cc(O)ccc2C1C)C(F)(F)F.
What is the InChIKey of [(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is JVXUZNIBJMLZJL-DNOPENIRSA-N. The full InChI is InChI=1S/C21H29F3O4/c1-3-27-12-6-4-5-7-19(21(22,23)24)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 [(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 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 [(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 6-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 18397090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).