[(6S,8S)-7-oxo-8-(4-phenylmethoxybenzoyl)oxy-6,8-bis(2,2,2-trifluoroethyl)tridecan-6-yl] 4-phenylmethoxybenzoate

C45H48F6O7 — CID 139665011

About [(6S,8S)-7-oxo-8-(4-phenylmethoxybenzoyl)oxy-6,8-bis(2,2,2-trifluoroethyl)tridecan-6-yl] 4-phenylmethoxybenzoate

[(6S,8S)-7-oxo-8-(4-phenylmethoxybenzoyl)oxy-6,8-bis(2,2,2-trifluoroethyl)tridecan-6-yl] 4-phenylmethoxybenzoate (PubChem CID 139665011) has the molecular formula C45H48F6O7 and a molecular weight of 814.86 g/mol. Its IUPAC name is [(6S,8S)-7-oxo-8-(4-phenylmethoxybenzoyl)oxy-6,8-bis(2,2,2-trifluoroethyl)tridecan-6-yl] 4-phenylmethoxybenzoate.

Molecular Properties

• Compound Name: [(6S,8S)-7-oxo-8-(4-phenylmethoxybenzoyl)oxy-6,8-bis(2,2,2-trifluoroethyl)tridecan-6-yl] 4-phenylmethoxybenzoate
• PubChem CID: 139665011
• Molecular Formula: C45H48F6O7
• Molecular Weight: 814.86 g/mol
• Exact Mass: 814.33
• IUPAC Name: [(6S,8S)-7-oxo-8-(4-phenylmethoxybenzoyl)oxy-6,8-bis(2,2,2-trifluoroethyl)tridecan-6-yl] 4-phenylmethoxybenzoate
• SMILES: CCCCC[C@@](CC(F)(F)F)(OC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)[C@](CCCCC)(CC(F)(F)F)OC(=O)c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C45H48F6O7/c1-3-5-13-27-42(31-44(46,47)48,57-39(52)35-19-23-37(24-20-35)55-29-33-15-9-7-10-16-33)41(54)43(28-14-6-4-2,32-45(49,50)51)58-40(53)36-21-25-38(26-22-36)56-30-34-17-11-8-12-18-34/h7-12,15-26H,3-6,13-14,27-32H2,1-2H3/t42-,43-/m0/s1
• InChIKey: FBFARTPGMGHMEX-MJPWBCPGSA-N
• XLogP: 11.97
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.86
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S,8S)-7-oxo-8-(4-phenylmethoxybenzoyl)oxy-6,8-bis(2,2,2-trifluoroethyl)tridecan-6-yl] 4-phenylmethoxybenzoate?

The IUPAC name of [(6S,8S)-7-oxo-8-(4-phenylmethoxybenzoyl)oxy-6,8-bis(2,2,2-trifluoroethyl)tridecan-6-yl] 4-phenylmethoxybenzoate (CID 139665011) is [(6S,8S)-7-oxo-8-(4-phenylmethoxybenzoyl)oxy-6,8-bis(2,2,2-trifluoroethyl)tridecan-6-yl] 4-phenylmethoxybenzoate.

What is the SMILES notation for [(6S,8S)-7-oxo-8-(4-phenylmethoxybenzoyl)oxy-6,8-bis(2,2,2-trifluoroethyl)tridecan-6-yl] 4-phenylmethoxybenzoate?

The canonical SMILES for [(6S,8S)-7-oxo-8-(4-phenylmethoxybenzoyl)oxy-6,8-bis(2,2,2-trifluoroethyl)tridecan-6-yl] 4-phenylmethoxybenzoate is CCCCC[C@@](CC(F)(F)F)(OC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)[C@](CCCCC)(CC(F)(F)F)OC(=O)c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of [(6S,8S)-7-oxo-8-(4-phenylmethoxybenzoyl)oxy-6,8-bis(2,2,2-trifluoroethyl)tridecan-6-yl] 4-phenylmethoxybenzoate?

The InChIKey is FBFARTPGMGHMEX-MJPWBCPGSA-N. The full InChI is InChI=1S/C45H48F6O7/c1-3-5-13-27-42(31-44(46,47)48,57-39(52)35-19-23-37(24-20-35)55-29-33-15-9-7-10-16-33)41(54)43(28-14-6-4-2,32-45(49,50)51)58-40(53)36-21-25-38(26-22-36)56-30-34-17-11-8-12-18-34/h7-12,15-26H,3-6,13-14,27-32H2,1-2H3/t42-,43-/m0/s1.

What are the key properties of [(6S,8S)-7-oxo-8-(4-phenylmethoxybenzoyl)oxy-6,8-bis(2,2,2-trifluoroethyl)tridecan-6-yl] 4-phenylmethoxybenzoate?

[(6S,8S)-7-oxo-8-(4-phenylmethoxybenzoyl)oxy-6,8-bis(2,2,2-trifluoroethyl)tridecan-6-yl] 4-phenylmethoxybenzoate has a molecular weight of 814.86 g/mol, XLogP of 11.97, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8S)-7-oxo-8-(4-phenylmethoxybenzoyl)oxy-6,8-bis(2,2,2-trifluoroethyl)tridecan-6-yl] 4-phenylmethoxybenzoate is sourced from PubChem (CID 139665011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).