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Columbin
CAS: 546-97-4 | C20H22O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
546-97-4
Molecular Formula:
C20H22O6
Molecular Mass:
358.39 g/mol
Names and Synonyms:
Columbin
1,4-Etheno-3H,7H-benzo[1,2-c:3,4-c′]dipyran-3,7-dione, 9-(3-furanyl)-1,4,4a,5,6,6a,9,10,10a,10b-decahydro-4-hydroxy-4a,10a-dimethyl-, (1R,4R,4aR,6aR,9S,10aS,10bS)-
17,18-Dinor-8βH,9βH,10α-labda-2,13(16),14-triene-19,20-dioic acid, 15,16-epoxy-1β,4,12-trihydroxy-5,9-dimethyl-, 19,1:20,12-dilactone
1,4-Etheno-3H,7H-benzo[1,2-c:3,4-c′]dipyran-3,7-dione, 9-(3-furanyl)-1,4,4a,5,6,6a,9,10,10a,10b-decahydro-4-hydroxy-4a,10a-dimethyl-, [1R-(1α,4β,4aα,6aβ,9β,10aβ,10bα)]-
Columbin
(1R,4R,4aR,6aR,9S,10aS,10bS)-9-(3-Furanyl)-1,4,4a,5,6,6a,9,10,10a,10b-decahydro-4-hydroxy-4a,10a-dimethyl-1,4-etheno-3H,7H-benzo[1,2-c:3,4-c′]dipyran-3,7-dione
Identifiers:
SMILES:
C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2C=C[C@]1(O)C(=O)O2
InChI:
InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14-,15-,18+,19+,20-/m0/s1
Key Properties
Melting Point
182 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.39 g/mol | CAS Common Chemistry |
| 358.39000000000004 g/mol | RDKit | |
| 358.1416384239999 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C2=COC=C2)CC3(C)C1CCC4(C)C3C5OC(=O)C4(O)C=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14-,15-,18+,19+,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AALLCALQGXXWNA-QJNFORGASA-N | CAS Common Chemistry |
| Melting Point | 182 °C (decomp) | CAS Common Chemistry |
| Name | Columbin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 85.97000000000001 Ų | RDKit |
| LogP | 2.5327000000000006 | RDKit |
| Molar Refractivity | 88.55580000000003 | RDKit |
