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Molecule
Asarinin
CAS: 133-05-1 · C20H18O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 133-05-1
- Molecular Formula
- C20H18O6
- Molecular Mass
- 354.36 g/mol
Identifiers
CAS Registry Number
133-05-1
SMILES
c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@H]3c1ccc3c(c1)OCO3)OCO2
InChI Key
PEYUIKBAABKQKQ-WZBLMQSHSA-N
InChI
InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)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
- Asarinin Synonym
- 1,3-Benzodioxole, 5,5′-[(1R,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis-, rel- Synonym
- 1H,3H-Furo[3,4-c]furan, 3aβ,4,6,6aβ-tetrahydro-1α,4β-bis[3,4-(methylenedioxy)phenyl]- Synonym
- 1,3-Benzodioxole, 5,5′-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis-, (1α,3aα,4β,6aα)- Synonym
- 1H,3H-Furo[3,4-c]furan, 1,3-benzodioxole deriv. Synonym
- rel-5,5′-[(1R,3aR,4S,6aR)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis[1,3-benzodioxole] Synonym
- Asarinin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.36 g/mol | CAS Common Chemistry |
| 354.3580000000002 g/mol | RDKit | |
| 354.358 g/mol | RDKit | |
| Canonical SMILES | O1C2=CC=C(C=C2OC1)C3OCC4C(OCC34)C5=CC=C6OCOC6=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)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=PEYUIKBAABKQKQ-WZBLMQSHSA-N | CAS Common Chemistry |
| Name | Asarinin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.38000000000001 Ų | RDKit |
| 55.38 Ų | RDKit | |
| LogP | 3.2192000000000007 | RDKit |
| 3.2192 | RDKit | |
| Molar Refractivity | 89.49600000000007 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 354.1103382959999 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
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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 = 354.36 g/mol. Edit any field — others recompute live.
