[2-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl] 6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C47H59F3O7 — CID 56631892

IUPAC[2-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl] 6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(C(=O)OC2CCc3cc(C(=O)OC4c5ccccc5CCC4C(=O)O[C@H](CCCCCC)C(F)(F)F)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/h14-15,17-18,20-23,26-27,31,39,41-43H,3-13,16,19,24-25,28-30,32H2,1-2H3/t39?,41?,42-,43?/m1/s1
InChIKeySVTMQSMDLMWGIU-VWQKKGMRSA-N
MW792.98 g/mol
LogP11.83
Rot. Bonds21

About [2-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl] 6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate

[2-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl] 6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 56631892) has the molecular formula C47H59F3O7 and a molecular weight of 792.98 g/mol. Its IUPAC name is [2-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl] 6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl] 6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID56631892
Molecular FormulaC47H59F3O7
Molecular Weight792.98 g/mol
Exact Mass792.42
IUPAC Name[2-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl] 6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(C(=O)OC2CCc3cc(C(=O)OC4c5ccccc5CCC4C(=O)O[C@H](CCCCCC)C(F)(F)F)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/h14-15,17-18,20-23,26-27,31,39,41-43H,3-13,16,19,24-25,28-30,32H2,1-2H3/t39?,41?,42-,43?/m1/s1
InChIKeySVTMQSMDLMWGIU-VWQKKGMRSA-N
XLogP11.83
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 ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl] 6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl] 6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [2-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl] 6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 56631892) is [2-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl] 6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [2-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl] 6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [2-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl] 6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate is CCCCCCCCCCOc1ccc(C(=O)OC2CCc3cc(C(=O)OC4c5ccccc5CCC4C(=O)O[C@H](CCCCCC)C(F)(F)F)ccc3C2)cc1.
What is the InChIKey of [2-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl] 6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is SVTMQSMDLMWGIU-VWQKKGMRSA-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/h14-15,17-18,20-23,26-27,31,39,41-43H,3-13,16,19,24-25,28-30,32H2,1-2H3/t39?,41?,42-,43?/m1/s1.
What are the key properties of [2-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl] 6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
[2-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl] 6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 792.98 g/mol, XLogP of 11.83, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl] 6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 56631892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).