[(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C28H41F3O7 — CID 139258185

IUPAC[(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCC/C(C)=C/[C@@H](OC(=O)C(OC)(c1ccccc1)C(F)(F)F)[C@@H]1CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C28H41F3O7/c1-8-9-10-12-15-20(2)18-22(23-19-36-25(3,33-5)26(4,34-6)38-23)37-24(32)27(35-7,28(29,30)31)21-16-13-11-14-17-21/h11,13-14,16-18,22-23H,8-10,12,15,19H2,1-7H3/b20-18+/t22-,23+,25-,26-,27?/m1/s1
InChIKeyXSDFCWHMWCTGPP-QURPILIESA-N
MW546.62 g/mol
LogP6.06
Rot. Bonds13

About [(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 139258185) has the molecular formula C28H41F3O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is [(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID139258185
Molecular FormulaC28H41F3O7
Molecular Weight546.62 g/mol
Exact Mass546.28
IUPAC Name[(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCC/C(C)=C/[C@@H](OC(=O)C(OC)(c1ccccc1)C(F)(F)F)[C@@H]1CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C28H41F3O7/c1-8-9-10-12-15-20(2)18-22(23-19-36-25(3,33-5)26(4,34-6)38-23)37-24(32)27(35-7,28(29,30)31)21-16-13-11-14-17-21/h11,13-14,16-18,22-23H,8-10,12,15,19H2,1-7H3/b20-18+/t22-,23+,25-,26-,27?/m1/s1
InChIKeyXSDFCWHMWCTGPP-QURPILIESA-N
XLogP6.06
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 139258185) is [(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCCCCC/C(C)=C/[C@@H](OC(=O)C(OC)(c1ccccc1)C(F)(F)F)[C@@H]1CO[C@@](C)(OC)[C@](C)(OC)O1.
What is the InChIKey of [(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is XSDFCWHMWCTGPP-QURPILIESA-N. The full InChI is InChI=1S/C28H41F3O7/c1-8-9-10-12-15-20(2)18-22(23-19-36-25(3,33-5)26(4,34-6)38-23)37-24(32)27(35-7,28(29,30)31)21-16-13-11-14-17-21/h11,13-14,16-18,22-23H,8-10,12,15,19H2,1-7H3/b20-18+/t22-,23+,25-,26-,27?/m1/s1.
What are the key properties of [(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 546.62 g/mol, XLogP of 6.06, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 139258185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).