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Molecule
Brevilin A
CAS: 16503-32-5 · C20H26O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16503-32-5
- Molecular Formula
- C20H26O5
- Molecular Mass
- 346.42 g/mol
Identifiers
CAS Registry Number
16503-32-5
SMILES
C/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C
InChI Key
KUPPZVXLWANEJJ-UXPPPGSFSA-N
InChI
InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6-/t11-,12+,13+,14-,16-,17+,20+/m1/s1
Names and Synonyms
- Brevilin A Common Name
- 2-Butenoic acid, 2-methyl-, (3S,3aR,4S,4aR,7aR,8R,9aR)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4-yl ester, (2Z)- Synonym
- Ambros-2-en-12-oic acid, 6α,8β-dihydroxy-4-oxo-, 12,8-lactone, 2-methylcrotonate, (Z)- Synonym
- 2-Butenoic acid, 2-methyl-, 2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4-yl ester, [3S-[3α,3aβ,4β(Z),4aα,7aβ,8β,9aβ]]- Synonym
- Azuleno[6,5-b]furan, 2-butenoic acid deriv. Synonym
- Brevilin A Synonym
- Brevelin A Synonym
- 6-O-Angeloylprenolin Synonym
- 6-O-Angeloylplenolin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.42 g/mol | CAS Common Chemistry |
| 346.42300000000006 g/mol | RDKit | |
| 346.423 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C2C(OC(=O)C2C)CC(C)C3C=CC(=O)C13C)C(=CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6-/t11-,12+,13+,14-,16-,17+,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KUPPZVXLWANEJJ-UXPPPGSFSA-N | CAS Common Chemistry |
| Name | Brevilin A | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.67000000000002 Ų | RDKit |
| 69.67 Ų | RDKit | |
| LogP | 2.843300000000001 | RDKit |
| 2.8433 | RDKit | |
| Molar Refractivity | 91.37000000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.65 | RDKit |
| Exact Mass | 346.178023932 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 |
|---|
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 = 346.42 g/mol. Edit any field — others recompute live.
