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Molecule
Sauchinone
CAS: 177931-17-8 · C20H20O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 177931-17-8
- Molecular Formula
- C20H20O6
- Molecular Mass
- 356.37 g/mol
Identifiers
CAS Registry Number
177931-17-8
SMILES
C[C@@H]1[C@H]2c3cc4c(cc3O[C@@]35OCOC3=CC(=O)[C@H](C[C@H]1C)[C@@H]25)OCO4
InChI Key
GMTJIWUFFXGFHH-WPAOEJHSSA-N
InChI
InChI=1S/C20H20O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h4-6,9-11,18-19H,3,7-8H2,1-2H3/t9-,10+,11+,18+,19+,20+/m1/s1
Names and Synonyms
- Sauchinone Synonym
- 5H-Benzo[kl]bis[1,3]dioxolo[4,5-b:4′,5′-g]xanthen-5-one, 5a,6,7,8,8a,14b-hexahydro-7,8-dimethyl-, (5aR,7R,8S,8aR,14aS,14bR)- Synonym
- 5H-Benzo[kl]bis[1,3]dioxolo[4,5-b:4′,5′-g]xanthen-5-one, 5a,6,7,8,8a,14b-hexahydro-7,8-dimethyl-, (5aα,7α,8β,8aβ,14aS*,14bβ)- Synonym
- (5aR,7R,8S,8aR,14aS,14bR)-5a,6,7,8,8a,14b-Hexahydro-7,8-dimethyl-5H-benzo[kl]bis[1,3]dioxolo[4,5-b:4′,5′-g]xanthen-5-one Synonym
- Sauchinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.37 g/mol | CAS Common Chemistry |
| 356.3740000000001 g/mol | RDKit | |
| 356.374 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2OCOC32OC4=CC=5OCOC5C=C4C6C(C)C(C)CC1C63 | CAS Common Chemistry |
| InChI | InChI=1S/C20H20O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h4-6,9-11,18-19H,3,7-8H2,1-2H3/t9-,10+,11+,18+,19+,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GMTJIWUFFXGFHH-WPAOEJHSSA-N | CAS Common Chemistry |
| Melting Point | 224-226 °C | CAS Common Chemistry |
| Name | Sauchinone | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.22000000000001 Ų | RDKit |
| 63.22 Ų | RDKit | |
| LogP | 2.966800000000001 | RDKit |
| 2.9668 | RDKit | |
| 3.11 | chempirical lib | |
| Molar Refractivity | 88.71700000000006 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.55 | RDKit |
| Exact Mass | 356.12598835999995 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 = 356.37 g/mol. Edit any field — others recompute live.
