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Molecule
Nardosinone
CAS: 23720-80-1 · C15H22O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23720-80-1
- Molecular Formula
- C15H22O3
- Molecular Mass
- 250.34 g/mol
Identifiers
CAS Registry Number
23720-80-1
SMILES
C[C@@H]1CCC=C2C(=O)C[C@H]3OOC(C)(C)[C@H]3[C@]21C
InChI Key
KXGHHSIMRWPVQM-JWFUOXDNSA-N
InChI
InChI=1S/C15H22O3/c1-9-6-5-7-10-11(16)8-12-13(15(9,10)4)14(2,3)18-17-12/h7,9,12-13H,5-6,8H2,1-4H3/t9-,12-,13+,15+/m1/s1
Names and Synonyms
- Nardosinone Common Name
- 5H-Naphtho[2,1-c][1,2]dioxol-5-one, 1,3a,4,7,8,9,9a,9b-octahydro-1,1,9,9a-tetramethyl-, (3aR,9R,9aR,9bS)- Synonym
- 5H-Naphtho[2,1-c][1,2]dioxol-5-one, 1,3a,4,7,8,9,9a,9b-octahydro-1,1,9,9a-tetramethyl-, [3aR-(3aα,9α,9aα,9bα)]- Synonym
- (3aR,9R,9aR,9bS)-1,3a,4,7,8,9,9a,9b-Octahydro-1,1,9,9a-tetramethyl-5H-naphtho[2,1-c][1,2]dioxol-5-one Synonym
- Nardosinone Synonym
- Nardosinon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.34 g/mol | CAS Common Chemistry |
| 250.33799999999997 g/mol | RDKit | |
| 250.338 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nardosinone | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=CCCC(C)C2(C)C3C(OOC3(C)C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O3/c1-9-6-5-7-10-11(16)8-12-13(15(9,10)4)14(2,3)18-17-12/h7,9,12-13H,5-6,8H2,1-4H3/t9-,12-,13+,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KXGHHSIMRWPVQM-JWFUOXDNSA-N | CAS Common Chemistry |
| Melting Point | 108-110 °C | CAS Common Chemistry |
| Name | Nardosinone | 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 | 35.53 Ų | RDKit |
| LogP | 3.0470000000000015 | RDKit |
| 3.047 | RDKit | |
| Molar Refractivity | 67.73900000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 250.156894564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 250.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22O3.
