2,2,2-trifluoroethyl (E,4R,5R)-6,6,6-trifluoro-4-phenylmethoxy-5-[(E,4R,5R)-6,6,6-trifluoro-5-(methoxymethoxy)-4-phenylmethoxyhex-2-enoyl]oxyhex-2-enoate

C30H29F9O8 — CID 101448314

IUPAC2,2,2-trifluoroethyl (E,4R,5R)-6,6,6-trifluoro-4-phenylmethoxy-5-[(E,4R,5R)-6,6,6-trifluoro-5-(methoxymethoxy)-4-phenylmethoxyhex-2-enoyl]oxyhex-2-enoate
SMILESCOCO[C@H]([C@@H](/C=C/C(=O)O[C@H]([C@@H](/C=C/C(=O)OCC(F)(F)F)OCc1ccccc1)C(F)(F)F)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C30H29F9O8/c1-42-19-46-26(29(34,35)36)22(43-16-20-8-4-2-5-9-20)13-15-25(41)47-27(30(37,38)39)23(44-17-21-10-6-3-7-11-21)12-14-24(40)45-18-28(31,32)33/h2-15,22-23,26-27H,16-19H2,1H3/b14-12+,15-13+/t22-,23-,26-,27-/m1/s1
InChIKeyWOQQPWZQUUNJKD-RSDRNULHSA-N
MW688.54 g/mol
LogP6.40
Rot. Bonds17

About 2,2,2-trifluoroethyl (E,4R,5R)-6,6,6-trifluoro-4-phenylmethoxy-5-[(E,4R,5R)-6,6,6-trifluoro-5-(methoxymethoxy)-4-phenylmethoxyhex-2-enoyl]oxyhex-2-enoate

2,2,2-trifluoroethyl (E,4R,5R)-6,6,6-trifluoro-4-phenylmethoxy-5-[(E,4R,5R)-6,6,6-trifluoro-5-(methoxymethoxy)-4-phenylmethoxyhex-2-enoyl]oxyhex-2-enoate (PubChem CID 101448314) has the molecular formula C30H29F9O8 and a molecular weight of 688.54 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (E,4R,5R)-6,6,6-trifluoro-4-phenylmethoxy-5-[(E,4R,5R)-6,6,6-trifluoro-5-(methoxymethoxy)-4-phenylmethoxyhex-2-enoyl]oxyhex-2-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (E,4R,5R)-6,6,6-trifluoro-4-phenylmethoxy-5-[(E,4R,5R)-6,6,6-trifluoro-5-(methoxymethoxy)-4-phenylmethoxyhex-2-enoyl]oxyhex-2-enoate
PubChem CID101448314
Molecular FormulaC30H29F9O8
Molecular Weight688.54 g/mol
Exact Mass688.17
IUPAC Name2,2,2-trifluoroethyl (E,4R,5R)-6,6,6-trifluoro-4-phenylmethoxy-5-[(E,4R,5R)-6,6,6-trifluoro-5-(methoxymethoxy)-4-phenylmethoxyhex-2-enoyl]oxyhex-2-enoate
SMILESCOCO[C@H]([C@@H](/C=C/C(=O)O[C@H]([C@@H](/C=C/C(=O)OCC(F)(F)F)OCc1ccccc1)C(F)(F)F)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C30H29F9O8/c1-42-19-46-26(29(34,35)36)22(43-16-20-8-4-2-5-9-20)13-15-25(41)47-27(30(37,38)39)23(44-17-21-10-6-3-7-11-21)12-14-24(40)45-18-28(31,32)33/h2-15,22-23,26-27H,16-19H2,1H3/b14-12+,15-13+/t22-,23-,26-,27-/m1/s1
InChIKeyWOQQPWZQUUNJKD-RSDRNULHSA-N
XLogP6.40
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.54
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoroethyl (E,4R,5R)-6,6,6-trifluoro-4-phenylmethoxy-5-[(E,4R,5R)-6,6,6-trifluoro-5-(methoxymethoxy)-4-phenylmethoxyhex-2-enoyl]oxyhex-2-enoate with MolForge

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Related Compounds

2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate
CID 101448315
ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate
CID 101460946
ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate
CID 101166628
benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate
CID 11180597
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602
methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate
CID 101131344
ethyl (Z,4R,5S)-6-oxo-4,5,7-tris(phenylmethoxy)hept-2-enoate
CID 11488687
(E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid
CID 11139101
benzyl (E)-7-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-(dibenzylamino)-4-(methoxymethoxy)hept-2-enoate;ethane
CID 143467429
methyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoate
CID 25128686
methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate
CID 71547180

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (E,4R,5R)-6,6,6-trifluoro-4-phenylmethoxy-5-[(E,4R,5R)-6,6,6-trifluoro-5-(methoxymethoxy)-4-phenylmethoxyhex-2-enoyl]oxyhex-2-enoate?
The IUPAC name of 2,2,2-trifluoroethyl (E,4R,5R)-6,6,6-trifluoro-4-phenylmethoxy-5-[(E,4R,5R)-6,6,6-trifluoro-5-(methoxymethoxy)-4-phenylmethoxyhex-2-enoyl]oxyhex-2-enoate (CID 101448314) is 2,2,2-trifluoroethyl (E,4R,5R)-6,6,6-trifluoro-4-phenylmethoxy-5-[(E,4R,5R)-6,6,6-trifluoro-5-(methoxymethoxy)-4-phenylmethoxyhex-2-enoyl]oxyhex-2-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (E,4R,5R)-6,6,6-trifluoro-4-phenylmethoxy-5-[(E,4R,5R)-6,6,6-trifluoro-5-(methoxymethoxy)-4-phenylmethoxyhex-2-enoyl]oxyhex-2-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl (E,4R,5R)-6,6,6-trifluoro-4-phenylmethoxy-5-[(E,4R,5R)-6,6,6-trifluoro-5-(methoxymethoxy)-4-phenylmethoxyhex-2-enoyl]oxyhex-2-enoate is COCO[C@H]([C@@H](/C=C/C(=O)O[C@H]([C@@H](/C=C/C(=O)OCC(F)(F)F)OCc1ccccc1)C(F)(F)F)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (E,4R,5R)-6,6,6-trifluoro-4-phenylmethoxy-5-[(E,4R,5R)-6,6,6-trifluoro-5-(methoxymethoxy)-4-phenylmethoxyhex-2-enoyl]oxyhex-2-enoate?
The InChIKey is WOQQPWZQUUNJKD-RSDRNULHSA-N. The full InChI is InChI=1S/C30H29F9O8/c1-42-19-46-26(29(34,35)36)22(43-16-20-8-4-2-5-9-20)13-15-25(41)47-27(30(37,38)39)23(44-17-21-10-6-3-7-11-21)12-14-24(40)45-18-28(31,32)33/h2-15,22-23,26-27H,16-19H2,1H3/b14-12+,15-13+/t22-,23-,26-,27-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl (E,4R,5R)-6,6,6-trifluoro-4-phenylmethoxy-5-[(E,4R,5R)-6,6,6-trifluoro-5-(methoxymethoxy)-4-phenylmethoxyhex-2-enoyl]oxyhex-2-enoate?
2,2,2-trifluoroethyl (E,4R,5R)-6,6,6-trifluoro-4-phenylmethoxy-5-[(E,4R,5R)-6,6,6-trifluoro-5-(methoxymethoxy)-4-phenylmethoxyhex-2-enoyl]oxyhex-2-enoate has a molecular weight of 688.54 g/mol, XLogP of 6.40, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (E,4R,5R)-6,6,6-trifluoro-4-phenylmethoxy-5-[(E,4R,5R)-6,6,6-trifluoro-5-(methoxymethoxy)-4-phenylmethoxyhex-2-enoyl]oxyhex-2-enoate is sourced from PubChem (CID 101448314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).