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Molecule
Shionone
CAS: 10376-48-4 · C30H50O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10376-48-4
- Molecular Formula
- C30H50O
- Molecular Mass
- 426.73 g/mol
Identifiers
CAS Registry Number
10376-48-4
SMILES
CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC(=O)[C@@H]4C)[C@]3(C)CC[C@@]2(C)C1
InChI Key
HXPXUNQUXCHJLL-LZQQOHPBSA-N
InChI
InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1
Names and Synonyms
- Shionone Synonym
- 2(1H)-Chrysenone, hexadecahydro-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methyl-3-penten-1-yl)-, (1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)- Synonym
- D-Homo-5α-androstan-17-one, 3α,5,8,17aβ-tetramethyl-3-(4-methyl-3-pentenyl)- Synonym
- Shionone Synonym
- D:A-Friedo-18,19-secolup-19-en-3-one Synonym
- 2(1H)-Chrysenone, hexadecahydro-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methyl-3-pentenyl)-, (1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)- Synonym
- (1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-Hexadecahydro-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methyl-3-penten-1-yl)-2(1H)-chrysenone Synonym
- Shionon Synonym
- 2(1H)-Chrysenone, hexadecahydro-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methyl-3-pentenyl)-, [1R-(1α,4aβ,4bα,6aβ,8β,10aα,10bβ,12aα)]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.73 g/mol | CAS Common Chemistry |
| 426.7290000000003 g/mol | RDKit | |
| 426.729 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC2C(C)(CCC3C2(C)CCC4(C)CC(C)(CCC=C(C)C)CCC34C)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HXPXUNQUXCHJLL-LZQQOHPBSA-N | CAS Common Chemistry |
| Melting Point | 158.5-159.5 °C | CAS Common Chemistry |
| Name | Shionone | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 8.767200000000004 | RDKit |
| 8.7672 | RDKit | |
| Molar Refractivity | 131.90400000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 426.38616621999995 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 = 426.73 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C30H50O.
