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Molecule
Ailanthone
CAS: 981-15-7 · C20H24O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 981-15-7
- Molecular Formula
- C20H24O7
- Molecular Mass
- 376.41 g/mol
Identifiers
CAS Registry Number
981-15-7
SMILES
C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14
InChI Key
WBBVXGHSWZIJST-RLQYZCPESA-N
InChI
InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1
Names and Synonyms
- Ailanthone Common Name
- Picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1β,11β,12α)- Synonym
- 2H-1,11c-(Epoxymethano)phenanthro[10,1-bc]pyran-5,10(3H,6aH)-dione, 1,3a,4,7,7a,11,11a,11b-octahydro-1α,2β,11β-trihydroxy-8,11aβ-dimethyl-3-methylene- Synonym
- Ailanthone Synonym
- (1β,11β,12α)-11,20-Epoxy-1,11,12-trihydroxypicrasa-3,13(21)-diene-2,16-dione Synonym
- Δ13-Dehydrochaparrinone Synonym
- 13,21-Didehydrochaparrinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.41 g/mol | CAS Common Chemistry |
| 376.4050000000002 g/mol | RDKit | |
| 376.405 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ailanthone | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2CC3C(=CC(=O)C(O)C3(C)C4C5(O)OCC24C(C(=C)C5O)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WBBVXGHSWZIJST-RLQYZCPESA-N | CAS Common Chemistry |
| Melting Point | 235-237 °C | CAS Common Chemistry |
| Name | Ailanthone | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 113.29000000000002 Ų | RDKit |
| 113.29 Ų | RDKit | |
| LogP | 0.08629999999999938 | RDKit |
| 0.0863 | RDKit | |
| Molar Refractivity | 90.94340000000003 cm³/mol | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 376.152203108 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 = 376.41 g/mol. Edit any field — others recompute live.
