diethyl (2R,6S)-2-[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]-6-methyloctanedioate

C30H43F3O9 — CID 101415249

IUPACdiethyl (2R,6S)-2-[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]-6-methyloctanedioate
SMILESCCOC(=O)C[C@@H](C)CCC[C@H](C[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@H]1COC(C)(C)O1)C(=O)OCC
InChIInChI=1S/C30H43F3O9/c1-7-38-25(34)17-20(3)13-12-14-21(26(35)39-8-2)18-23(24-19-40-28(4,5)42-24)41-27(36)29(37-6,30(31,32)33)22-15-10-9-11-16-22/h9-11,15-16,20-21,23-24H,7-8,12-14,17-19H2,1-6H3/t20-,21+,23-,24+,29-/m0/s1
InChIKeyRIWAXNCZHCLPKF-IOQGESJDSA-N
MW604.66 g/mol
LogP5.48
Rot. Bonds16

About diethyl (2R,6S)-2-[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]-6-methyloctanedioate

diethyl (2R,6S)-2-[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]-6-methyloctanedioate (PubChem CID 101415249) has the molecular formula C30H43F3O9 and a molecular weight of 604.66 g/mol. Its IUPAC name is diethyl (2R,6S)-2-[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]-6-methyloctanedioate.

Molecular Properties

Compound Namediethyl (2R,6S)-2-[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]-6-methyloctanedioate
PubChem CID101415249
Molecular FormulaC30H43F3O9
Molecular Weight604.66 g/mol
Exact Mass604.29
IUPAC Namediethyl (2R,6S)-2-[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]-6-methyloctanedioate
SMILESCCOC(=O)C[C@@H](C)CCC[C@H](C[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@H]1COC(C)(C)O1)C(=O)OCC
InChIInChI=1S/C30H43F3O9/c1-7-38-25(34)17-20(3)13-12-14-21(26(35)39-8-2)18-23(24-19-40-28(4,5)42-24)41-27(36)29(37-6,30(31,32)33)22-15-10-9-11-16-22/h9-11,15-16,20-21,23-24H,7-8,12-14,17-19H2,1-6H3/t20-,21+,23-,24+,29-/m0/s1
InChIKeyRIWAXNCZHCLPKF-IOQGESJDSA-N
XLogP5.48
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,6S)-2-[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]-6-methyloctanedioate?
The IUPAC name of diethyl (2R,6S)-2-[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]-6-methyloctanedioate (CID 101415249) is diethyl (2R,6S)-2-[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]-6-methyloctanedioate.
What is the SMILES notation for diethyl (2R,6S)-2-[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]-6-methyloctanedioate?
The canonical SMILES for diethyl (2R,6S)-2-[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]-6-methyloctanedioate is CCOC(=O)C[C@@H](C)CCC[C@H](C[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@H]1COC(C)(C)O1)C(=O)OCC.
What is the InChIKey of diethyl (2R,6S)-2-[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]-6-methyloctanedioate?
The InChIKey is RIWAXNCZHCLPKF-IOQGESJDSA-N. The full InChI is InChI=1S/C30H43F3O9/c1-7-38-25(34)17-20(3)13-12-14-21(26(35)39-8-2)18-23(24-19-40-28(4,5)42-24)41-27(36)29(37-6,30(31,32)33)22-15-10-9-11-16-22/h9-11,15-16,20-21,23-24H,7-8,12-14,17-19H2,1-6H3/t20-,21+,23-,24+,29-/m0/s1.
What are the key properties of diethyl (2R,6S)-2-[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]-6-methyloctanedioate?
diethyl (2R,6S)-2-[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]-6-methyloctanedioate has a molecular weight of 604.66 g/mol, XLogP of 5.48, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,6S)-2-[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]-6-methyloctanedioate is sourced from PubChem (CID 101415249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).