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Molecule
Obacunone
CAS: 751-03-1 · C26H30O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 751-03-1
- Molecular Formula
- C26H30O7
- Molecular Mass
- 454.52 g/mol
Identifiers
CAS Registry Number
751-03-1
SMILES
CC1(C)OC(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12
InChI Key
MAYJEFRPIKEYBL-OASIGRBWSA-N
InChI
InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1
Names and Synonyms
- Obacunone Common Name
- Oxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione, 1-(3-furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyl-, (1S,3aS,4aR,4bR,6aR,11aR,11bR,13aS)- Synonym
- Oxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aαH,4bH,6H)-trione, 1α-(3-furyl)-1,6aα,7,11a,11bα,12,13,13a-octahydro-4bβ,7,7,11aβ,13aα-pentamethyl- Synonym
- Obacunone Synonym
- Obacunoic acid, ε-lactone Synonym
- (1S,3aS,4aR,4bR,6aR,11aR,11bR,13aS)-1-(3-Furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyloxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione Synonym
- Tricoccin S3 Synonym
- Oxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione, 1-(3-furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyl-, [1S-(1α,3aα,4aS*,4bβ,6aα,11aβ,11bα,13aα)]- Synonym
- [1S-(1α,3aα,4aS*,4bβ,6aα,11aβ,11bα,13aα)]-1-(3-Furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyloxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione Synonym
- Obacunoic acid 3,4-lactone Synonym
- 14,15:21,23-Diepoxy-4,4,8-trimethyl-A,D-dihomo-24-nor-4,17-dioxachola-1,20,22-triene-3,7,16-trione Synonym
- Obakunone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 454.52 g/mol | CAS Common Chemistry |
| 454.51900000000023 g/mol | RDKit | |
| 454.519 g/mol | RDKit | |
| 485.442 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC534)C6=COC=C6)C2(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MAYJEFRPIKEYBL-OASIGRBWSA-N | CAS Common Chemistry |
| Melting Point | 130-229 °C | CAS Common Chemistry |
| Name | Obacunone | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.34 Ų | RDKit |
| LogP | 3.9246000000000034 | RDKit |
| 3.9246 | RDKit | |
| Molar Refractivity | 114.61500000000004 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6538 | RDKit |
| Exact Mass | 454.19915329999986 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 454.52 g/mol. Edit any field — others recompute live.
