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Molecule
Podophyllotoxin
CAS: 518-28-5 · C22H22O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 518-28-5
- Molecular Formula
- C22H22O8
- Molecular Mass
- 414.41 g/mol
Identifiers
CAS Registry Number
518-28-5
SMILES
COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChI Key
YJGVMLPVUAXIQN-XVVDYKMHSA-N
InChI
InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1
Names and Synonyms
- Podophyllotoxin Common Name
- Furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR,9R)- Synonym
- Podophyllotoxin Synonym
- Furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-, [5R-(5α,5aβ,8aα,9α)]- Synonym
- (5R,5aR,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one Synonym
- Condylox Synonym
- Podofilox Synonym
- (-)-Podophyllotoxin Synonym
- NSC 24818 Synonym
- Condyline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 183 °C | CAS Common Chemistry |
| Name | Podophyllotoxin | CAS Common Chemistry |
| Molecular Mass | 414.41 g/mol | CAS Common Chemistry |
| 414.41000000000025 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC2C(O)C3=CC=4OCOC4C=C3C(C5=CC(OC)=C(OC)C(OC)=C5)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YJGVMLPVUAXIQN-XVVDYKMHSA-N | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.68 Ų | RDKit |
| LogP | 2.4092000000000002 | RDKit |
| 2.4092 | RDKit | |
| Molar Refractivity | 103.40480000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 414.1314676639999 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 |
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200 ppm
180
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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 = 414.41 g/mol. Edit any field — others recompute live.
