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Molecule
Santonin
CAS: 481-06-1 · C15H18O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 481-06-1
- Molecular Formula
- C15H18O3
- Molecular Mass
- 246.31 g/mol
Identifiers
CAS Registry Number
481-06-1
SMILES
CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O
InChI Key
XJHDMGJURBVLLE-BOCCBSBMSA-N
InChI
InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
Names and Synonyms
- Santonin Synonym
- Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, (3S,3aS,5aS,9bS)- Synonym
- Eudesma-1,4-dien-12-oic acid, 6α-hydroxy-3-oxo-, γ-lactone, (11S)- Synonym
- Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, [3S-(3α,3aα,5aβ,9bβ)]- Synonym
- (3S,3aS,5aS,9bS)-3a,5,5a,9b-Tetrahydro-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)-dione Synonym
- α-Santonin Synonym
- Santonin Synonym
- (-)-α-Santonin Synonym
- 1,2,3,4,4a,7-Hexahydro-1-hydroxy-α,4a,8-trimethyl-7-oxo-2-naphthaleneacetic acid γ-lactone Synonym
- (-)-Santonin Synonym
- Semenen Synonym
- NSC 4900 Synonym
- alpha-Santonin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.31 g/mol | CAS Common Chemistry |
| 246.30599999999995 g/mol | RDKit | |
| 246.306 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Santonin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CC2(C(=C1C)C3OC(=O)C(C)C3CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XJHDMGJURBVLLE-BOCCBSBMSA-N | CAS Common Chemistry |
| Melting Point | 175 °C | CAS Common Chemistry |
| Name | (-)-Santonin | CAS Common Chemistry |
| Santonin | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.419600000000001 | RDKit |
| 2.4196 | RDKit | |
| Molar Refractivity | 66.72200000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 246.125594436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 246.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H18O3.
