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Molecule
Euphorbia Factor L3
CAS: 218916-52-0 · C31H38O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 218916-52-0
- Molecular Formula
- C31H38O7
- Molecular Mass
- 522.64 g/mol
Identifiers
CAS Registry Number
218916-52-0
SMILES
C=C1CC[C@H]2[C@@H](/C=C(C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C
InChI Key
JPYYWXPAHJBKJX-VWSFRBHVSA-N
InChI
InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+/t19-,23-,24+,25-,26-,27-,31+/m0/s1
Names and Synonyms
- Euphorbia Factor L3 Synonym
- 4H-Cyclopenta[a]cyclopropa[f]cycloundecen-4-one, 4a,8-bis(acetyloxy)-7-(benzoyloxy)-1,1a,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1,1,3,6-tetramethyl-9-methylene-, (1aR,2E,4aR,6S,7S,7aR,8R,11aS)- Synonym
- (1aR,2E,4aR,6S,7S,7aR,8R,11aS)-4a,8-Bis(acetyloxy)-7-(benzoyloxy)-1,1a,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1,1,3,6-tetramethyl-9-methylene-4H-cyclopenta[a]cyclopropa[f]cycloundecen-4-one Synonym
- Euphorbia factor L3 Synonym
- 5,15-Diacetyl-3-benzoyllathyrol Synonym
- Lathyrol-3,15-diacetate 5-benzoate Synonym
- Euphorbetin L3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 522.64 g/mol | CAS Common Chemistry |
| 522.6380000000003 g/mol | RDKit | |
| 522.638 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(C)CC2(OC(=O)C)C(=O)C(=CC3C(CCC(=C)C(OC(=O)C)C12)C3(C)C)C)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+/t19-,23-,24+,25-,26-,27-,31+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JPYYWXPAHJBKJX-VWSFRBHVSA-N | CAS Common Chemistry |
| Name | Euphorbia factor L3 | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.97000000000003 Ų | RDKit |
| 95.97 Ų | RDKit | |
| LogP | 5.239200000000006 | RDKit |
| 5.2392 | RDKit | |
| Molar Refractivity | 140.86649999999986 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5484 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 522.2617535559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 522.64 g/mol. Edit any field — others recompute live.
