[(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-(4-decylphenyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C42H59F3O4 — CID 56613807

IUPAC[(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-(4-decylphenyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCCCCc1ccc(C2CCC(C(=O)OC3c4ccccc4CCC3C(=O)O[C@H](CCCCCC)C(F)(F)F)CC2)cc1
InChIInChI=1S/C42H59F3O4/c1-3-5-7-9-10-11-12-13-17-31-21-23-32(24-22-31)33-25-27-35(28-26-33)40(46)49-39-36-19-16-15-18-34(36)29-30-37(39)41(47)48-38(42(43,44)45)20-14-8-6-4-2/h15-16,18-19,21-24,33,35,37-39H,3-14,17,20,25-30H2,1-2H3/t33?,35?,37?,38-,39?/m1/s1
InChIKeyZVQWAZOIPRBPTF-IFNIWXMHSA-N
MW684.92 g/mol
LogP11.94
Rot. Bonds19

About [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-(4-decylphenyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

[(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-(4-decylphenyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 56613807) has the molecular formula C42H59F3O4 and a molecular weight of 684.92 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-(4-decylphenyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-(4-decylphenyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID56613807
Molecular FormulaC42H59F3O4
Molecular Weight684.92 g/mol
Exact Mass684.44
IUPAC Name[(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-(4-decylphenyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCCCCc1ccc(C2CCC(C(=O)OC3c4ccccc4CCC3C(=O)O[C@H](CCCCCC)C(F)(F)F)CC2)cc1
InChIInChI=1S/C42H59F3O4/c1-3-5-7-9-10-11-12-13-17-31-21-23-32(24-22-31)33-25-27-35(28-26-33)40(46)49-39-36-19-16-15-18-34(36)29-30-37(39)41(47)48-38(42(43,44)45)20-14-8-6-4-2/h15-16,18-19,21-24,33,35,37-39H,3-14,17,20,25-30H2,1-2H3/t33?,35?,37?,38-,39?/m1/s1
InChIKeyZVQWAZOIPRBPTF-IFNIWXMHSA-N
XLogP11.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.92
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(benzyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
CID 44563444
benzyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 11753347
[4-(trifluoromethyl)phenyl]methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 66561710
(1S,5R,7Z,10R,13S)-13-methoxy-5-[4-[2-(trifluoromethyl)phenyl]phenyl]-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
CID 73353587
3beta-Acetoxy-12-oxoolean-28-oic acid benzyl ester
CID 76335677
benzyl (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 90683274
benzyl (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-acetyloxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 90683279
(4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-fluorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 118708694
(4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-fluorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 118708695
(4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(3-fluorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 118708696
(4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(3-fluorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 118708697
[(1R,2R,4aS,5R,8aS)-5-[2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-1-(trityloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 118736302

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-(4-decylphenyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-(4-decylphenyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 56613807) is [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-(4-decylphenyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-(4-decylphenyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-(4-decylphenyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is CCCCCCCCCCc1ccc(C2CCC(C(=O)OC3c4ccccc4CCC3C(=O)O[C@H](CCCCCC)C(F)(F)F)CC2)cc1.
What is the InChIKey of [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-(4-decylphenyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is ZVQWAZOIPRBPTF-IFNIWXMHSA-N. The full InChI is InChI=1S/C42H59F3O4/c1-3-5-7-9-10-11-12-13-17-31-21-23-32(24-22-31)33-25-27-35(28-26-33)40(46)49-39-36-19-16-15-18-34(36)29-30-37(39)41(47)48-38(42(43,44)45)20-14-8-6-4-2/h15-16,18-19,21-24,33,35,37-39H,3-14,17,20,25-30H2,1-2H3/t33?,35?,37?,38-,39?/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-(4-decylphenyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
[(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-(4-decylphenyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 684.92 g/mol, XLogP of 11.94, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-(4-decylphenyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 56613807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).