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Molecule
Columbin
CAS: 546-97-4 · C20H22O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 546-97-4
- Molecular Formula
- C20H22O6
- Molecular Mass
- 358.39 g/mol
Identifiers
CAS Registry Number
546-97-4
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 Key
AALLCALQGXXWNA-QJNFORGASA-N
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
Names and Synonyms
- Columbin Common Name
- 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)- Synonym
- 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 Synonym
- 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)]- Synonym
- Columbin Synonym
- (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 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.39 g/mol | CAS Common Chemistry |
| 358.39000000000004 g/mol | RDKit | |
| 389.313 g/mol | chempirical lib | |
| 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 |
| 85.97 Ų | RDKit | |
| LogP | 2.5327000000000006 | RDKit |
| 2.5327 | RDKit | |
| Molar Refractivity | 88.55580000000003 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 358.1416384239999 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 |
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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 = 358.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H22O6.
