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Sclareolide
CAS: 564-20-5 | C16H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 564-20-5
- Molecular Formula
- C16H26O2
- Molecular Mass
- 250.38 g/mol
Identifiers
CAS Registry Number
564-20-5
SMILES
CC1(C)CCC[C@]2(C)[C@H]3CC(=O)O[C@]3(C)CC[C@@H]12
InChI Key
IMKJGXCIJJXALX-SHUKQUCYSA-N
InChI
InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1
Names and Synonyms
- Sclareolide Synonym
- Naphtho[2,1-b]furan-2(1H)-one, decahydro-3a,6,6,9a-tetramethyl-, (3aR,5aS,9aS,9bR)- Synonym
- Norambreinolide Synonym
- Naphtho[2,1-b]furan-2(1H)-one, 3a,4,5,5aα,6,7,8,9,9a,9bα-decahydro-3aβ,6,6,9aβ-tetramethyl- Synonym
- Naphtho[2,1-b]furan-2(1H)-one, decahydro-3a,6,6,9a-tetramethyl-, [3aR-(3aα,5aβ,9aα,9bβ)]- Synonym
- (3aR,5aS,9aS,9bR)-Decahydro-3a,6,6,9a-tetramethylnaphtho[2,1-b]furan-2(1H)-one Synonym
- (+)-Norambreinolide Synonym
- Norambreinolid Synonym
- (+)-Sclareolide Synonym
- Sclareolide Synonym
- (R)-(+)-Sclareolide Synonym
- 13,14,15,16-Tetranorlabdano-8α,12-lactone Synonym
- (3αR)-(+)-Sclareolide Synonym
- (3aR)-(+)-Sclareolide Synonym
- (3AR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyldecahydronaphtho[2,1-b]furan-2(1H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.38 g/mol | CAS Common Chemistry |
| 250.38199999999995 g/mol | RDKit | |
| 250.382 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sclareolide | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2(C)CCC3C(C)(C)CCCC3(C)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IMKJGXCIJJXALX-SHUKQUCYSA-N | CAS Common Chemistry |
| Melting Point | 125 °C | CAS Common Chemistry |
| Name | (+)-Sclareolide | CAS Common Chemistry |
| Sclareolide | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.934600000000003 | RDKit |
| 3.9346 | RDKit | |
| Molar Refractivity | 71.06700000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9375 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 250.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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
Related
Related molecules
Other compounds with formula C16H26O2.
