[(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C30H39F3O5 — CID 56970325

IUPAC[(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC#CC#C[C@H](CC)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C30H39F3O5/c1-6-8-9-10-16-21-25-26(38-28(3,4)37-25)22-17-12-15-20-24(7-2)36-27(34)29(35-5,30(31,32)33)23-18-13-11-14-19-23/h11,13-14,18-19,24-26H,6-10,16,21-22H2,1-5H3/t24-,25+,26+,29-/m0/s1
InChIKeyVDUPTAFYKLJDJZ-OSSDZZHWSA-N
MW536.63 g/mol
LogP6.69
Rot. Bonds12

About [(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 56970325) has the molecular formula C30H39F3O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is [(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID56970325
Molecular FormulaC30H39F3O5
Molecular Weight536.63 g/mol
Exact Mass536.27
IUPAC Name[(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC#CC#C[C@H](CC)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C30H39F3O5/c1-6-8-9-10-16-21-25-26(38-28(3,4)37-25)22-17-12-15-20-24(7-2)36-27(34)29(35-5,30(31,32)33)23-18-13-11-14-19-23/h11,13-14,18-19,24-26H,6-10,16,21-22H2,1-5H3/t24-,25+,26+,29-/m0/s1
InChIKeyVDUPTAFYKLJDJZ-OSSDZZHWSA-N
XLogP6.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate
CID 123567766
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
(5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid
CID 24800546
[(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 16656286
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one
CID 91154566
[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162538357
4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
CID 75166181
[(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10715166
(2S)-3,3,3-trifluoro-N-[(3S,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]-2-methoxy-2-phenylpropanamide
CID 23244090
(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]propan-1-ol;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]propyl] benzoate
CID 158069817
[(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10693883

Frequently Asked Questions

What is the IUPAC name of [(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 56970325) is [(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC#CC#C[C@H](CC)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is VDUPTAFYKLJDJZ-OSSDZZHWSA-N. The full InChI is InChI=1S/C30H39F3O5/c1-6-8-9-10-16-21-25-26(38-28(3,4)37-25)22-17-12-15-20-24(7-2)36-27(34)29(35-5,30(31,32)33)23-18-13-11-14-19-23/h11,13-14,18-19,24-26H,6-10,16,21-22H2,1-5H3/t24-,25+,26+,29-/m0/s1.
What are the key properties of [(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 536.63 g/mol, XLogP of 6.69, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 56970325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).