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Molecule
Rel-Methyl (3R,5S,6E)-7-[3-(4-Fluorophenyl)-1-(1-Methylethyl)-1H-Indol-2-Yl]-3,5-Dihydroxy-6-Heptenoate
CAS: 93957-53-0 · C25H28FNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93957-53-0
- Molecular Formula
- C25H28FNO4
- Molecular Mass
- 425.50 g/mol
Identifiers
CAS Registry Number
93957-53-0
SMILES
COC(=O)C[C@@H](O)C[C@@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChI Key
BOCZYIUKFAQNLG-NQHJCFGNNA-N
InChI
InChI=1/C25H28FNO4/c1-16(2)27-22-7-5-4-6-21(22)25(17-8-10-18(26)11-9-17)23(27)13-12-19(28)14-20(29)15-24(30)31-3/h4-13,16,19-20,28-29H,14-15H2,1-3H3/b13-12+/t19-,20-/s2
Names and Synonyms
- Rel-Methyl (3R,5S,6E)-7-[3-(4-Fluorophenyl)-1-(1-Methylethyl)-1H-Indol-2-Yl]-3,5-Dihydroxy-6-Heptenoate Synonym
- 6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-, methyl ester, (3R,5S,6E)-rel- Synonym
- 6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-, methyl ester, [R*,S*-(E)]-(±)- Synonym
- rel-Methyl (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoate Synonym
- 6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-, methyl ester, [R*,S*-(E)]- Synonym
- (3R,5S,6E)-rel-7-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 425.50 g/mol | CAS Common Chemistry |
| 425.50000000000017 g/mol | RDKit | |
| 425.5 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC(O)CC(O)C=CC1=C(C=2C=CC(F)=CC2)C=3C=CC=CC3N1C(C)C | CAS Common Chemistry |
| InChI | InChI=1/C25H28FNO4/c1-16(2)27-22-7-5-4-6-21(22)25(17-8-10-18(26)11-9-17)23(27)13-12-19(28)14-20(29)15-24(30)31-3/h4-13,16,19-20,28-29H,14-15H2,1-3H3/b13-12+/t19-,20-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=BOCZYIUKFAQNLG-NQHJCFGNNA-N | CAS Common Chemistry |
| Name | rel-Methyl (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 71.69 Ų | RDKit |
| 69.77 Ų | chempirical lib | |
| LogP | 4.7165000000000035 | RDKit |
| 4.7165 | RDKit | |
| 4.88 | chempirical lib | |
| Molar Refractivity | 120.01460000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.32 | RDKit |
| Exact Mass | 425.200236596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 425.50 g/mol. Edit any field — others recompute live.
