[(2R)-1,1,1-trifluorooctan-2-yl] 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C47H59F3O7 — CID 56632109

IUPAC[(2R)-1,1,1-trifluorooctan-2-yl] 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(C(=O)OC2CCc3cc(C(=O)Oc4c(C(=O)O[C@H](CCCCCC)C(F)(F)F)ccc5c4CCCC5)ccc3C2)cc1
InChIInChI=1S/C47H59F3O7/c1-3-5-7-9-10-11-12-16-30-54-38-26-22-34(23-27-38)44(51)55-39-28-24-35-31-37(21-20-36(35)32-39)45(52)57-43-40-18-15-14-17-33(40)25-29-41(43)46(53)56-42(47(48,49)50)19-13-8-6-4-2/h20-23,25-27,29,31,39,42H,3-19,24,28,30,32H2,1-2H3/t39?,42-/m1/s1
InChIKeyLYLSDWPBLKSWOL-SVPXECHFSA-N
MW792.98 g/mol
LogP12.08
Rot. Bonds21

About [(2R)-1,1,1-trifluorooctan-2-yl] 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate

[(2R)-1,1,1-trifluorooctan-2-yl] 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 56632109) has the molecular formula C47H59F3O7 and a molecular weight of 792.98 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorooctan-2-yl] 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluorooctan-2-yl] 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID56632109
Molecular FormulaC47H59F3O7
Molecular Weight792.98 g/mol
Exact Mass792.42
IUPAC Name[(2R)-1,1,1-trifluorooctan-2-yl] 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(C(=O)OC2CCc3cc(C(=O)Oc4c(C(=O)O[C@H](CCCCCC)C(F)(F)F)ccc5c4CCCC5)ccc3C2)cc1
InChIInChI=1S/C47H59F3O7/c1-3-5-7-9-10-11-12-16-30-54-38-26-22-34(23-27-38)44(51)55-39-28-24-35-31-37(21-20-36(35)32-39)45(52)57-43-40-18-15-14-17-33(40)25-29-41(43)46(53)56-42(47(48,49)50)19-13-8-6-4-2/h20-23,25-27,29,31,39,42H,3-19,24,28,30,32H2,1-2H3/t39?,42-/m1/s1
InChIKeyLYLSDWPBLKSWOL-SVPXECHFSA-N
XLogP12.08
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.98
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-1,1,1-trifluorooctan-2-yl] 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 56632109) is [(2R)-1,1,1-trifluorooctan-2-yl] 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluorooctan-2-yl] 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluorooctan-2-yl] 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate is CCCCCCCCCCOc1ccc(C(=O)OC2CCc3cc(C(=O)Oc4c(C(=O)O[C@H](CCCCCC)C(F)(F)F)ccc5c4CCCC5)ccc3C2)cc1.
What is the InChIKey of [(2R)-1,1,1-trifluorooctan-2-yl] 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is LYLSDWPBLKSWOL-SVPXECHFSA-N. The full InChI is InChI=1S/C47H59F3O7/c1-3-5-7-9-10-11-12-16-30-54-38-26-22-34(23-27-38)44(51)55-39-28-24-35-31-37(21-20-36(35)32-39)45(52)57-43-40-18-15-14-17-33(40)25-29-41(43)46(53)56-42(47(48,49)50)19-13-8-6-4-2/h20-23,25-27,29,31,39,42H,3-19,24,28,30,32H2,1-2H3/t39?,42-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluorooctan-2-yl] 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
[(2R)-1,1,1-trifluorooctan-2-yl] 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 792.98 g/mol, XLogP of 12.08, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluorooctan-2-yl] 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 56632109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).