[(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C20H27F3O5 — CID 11682853

IUPAC[(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@@H](C)[C@H](CCC(OC)OC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H27F3O5/c1-6-14(2)16(12-13-17(25-3)26-4)28-18(24)19(27-5,20(21,22)23)15-10-8-7-9-11-15/h6-11,14,16-17H,1,12-13H2,2-5H3/t14-,16+,19-/m1/s1
InChIKeyOTNMUWRBPMMCCW-SIXWZSSISA-N
MW404.43 g/mol
LogP4.22
Rot. Bonds11

About [(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 11682853) has the molecular formula C20H27F3O5 and a molecular weight of 404.43 g/mol. Its IUPAC name is [(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID11682853
Molecular FormulaC20H27F3O5
Molecular Weight404.43 g/mol
Exact Mass404.18
IUPAC Name[(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@@H](C)[C@H](CCC(OC)OC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H27F3O5/c1-6-14(2)16(12-13-17(25-3)26-4)28-18(24)19(27-5,20(21,22)23)15-10-8-7-9-11-15/h6-11,14,16-17H,1,12-13H2,2-5H3/t14-,16+,19-/m1/s1
InChIKeyOTNMUWRBPMMCCW-SIXWZSSISA-N
XLogP4.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162538357
[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 90296769
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428021
[(3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]pent-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10816443
(2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10666712
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid
CID 70371881
[(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
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10257996
methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 14496577

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 11682853) is [(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C[C@@H](C)[C@H](CCC(OC)OC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is OTNMUWRBPMMCCW-SIXWZSSISA-N. The full InChI is InChI=1S/C20H27F3O5/c1-6-14(2)16(12-13-17(25-3)26-4)28-18(24)19(27-5,20(21,22)23)15-10-8-7-9-11-15/h6-11,14,16-17H,1,12-13H2,2-5H3/t14-,16+,19-/m1/s1.
What are the key properties of [(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 404.43 g/mol, XLogP of 4.22, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 11682853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).