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Molecule
Sesamolin
CAS: 526-07-8 · C20H18O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 526-07-8
- Molecular Formula
- C20H18O7
- Molecular Mass
- 370.36 g/mol
Identifiers
CAS Registry Number
526-07-8
SMILES
c1cc2c(cc1O[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3c1ccc3c(c1)OCO3)OCO2
InChI Key
ZZMNWJVJUKMZJY-AFHBHXEDSA-N
InChI
InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1
Names and Synonyms
- Sesamolin Synonym
- 1,3-Benzodioxole, 5-[(1S,3aR,4R,6aR)-4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]- Synonym
- Sesamolin Synonym
- 1H,3H-Furo[3,4-c]furan, tetrahydro-1-[3,4-(methylenedioxy)phenoxy]-4-[3,4-(methylenedioxy)phenyl]-, (1R,3aR,4S,6aR)- Synonym
- 1,3-Benzodioxole, 5-[4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-, [1S-(1α,3aα,4α,6aα)]- Synonym
- 1,3-Benzodioxole, 5-[4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-, (1S,3aR,4R,6aR)- Synonym
- 1H,3H-Furo[3,4-c]furan, 1,3-benzodioxole deriv. Synonym
- 5-[(1S,3aR,4R,6aR)-4-(1,3-Benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole Synonym
- 2-(3,4-Methylenedioxyphenoxy)-6-(3,4-methylenedioxyphenyl)-cis-3,7-dioxabicyclo[3.3.0]octane Synonym
- Tetrahydro-1-[3,4-(methylenedioxy)phenoxy]-4-[3,4-(methylenedioxy)phenyl]-1H,3H-furo[3,4-c]furan Synonym
- (+)-Sesamolin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.36 g/mol | CAS Common Chemistry |
| 370.35700000000014 g/mol | RDKit | |
| 370.357 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sesamolin | CAS Common Chemistry |
| Canonical SMILES | O1C2=CC=C(OC3OCC4C(OCC34)C5=CC=C6OCOC6=C5)C=C2OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZMNWJVJUKMZJY-AFHBHXEDSA-N | CAS Common Chemistry |
| Melting Point | 93.5 °C | CAS Common Chemistry |
| Name | Sesamolin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.61000000000001 Ų | RDKit |
| 64.61 Ų | RDKit | |
| LogP | 2.883000000000001 | RDKit |
| 2.883 | RDKit | |
| Molar Refractivity | 91.17100000000005 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 370.10525291599987 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 370.36 g/mol. Edit any field — others recompute live.
