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Molecule
Dihydroactinidiolide
CAS: 17092-92-1 · C11H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17092-92-1
- Molecular Formula
- C11H16O2
- Molecular Mass
- 180.25 g/mol
Identifiers
CAS Registry Number
17092-92-1
SMILES
CC1(C)CCC[C@@]2(C)OC(=O)C=C12
InChI Key
IMKHDCBNRDRUEB-LLVKDONJSA-N
InChI
InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m1/s1
Names and Synonyms
- Dihydroactinidiolide Common Name
- 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (7aR)- Synonym
- 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl- Synonym
- 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (R)- Synonym
- (7aR)-5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone Synonym
- Actinidiolide, dihydro- Synonym
- Dihydroactinidiolide Synonym
- (-)-Dihydroactinidiolide Synonym
- (R)-Dihydroactinidiolide Synonym
- NSC 357087 Synonym
- (7AR)-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one Synonym
- (R)-5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.25 g/mol | CAS Common Chemistry |
| 180.24699999999999 g/mol | RDKit | |
| 180.247 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dihydroactinidiolide | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2(C(=C1)C(C)(C)CCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IMKHDCBNRDRUEB-LLVKDONJSA-N | CAS Common Chemistry |
| Melting Point | 40-41 °C | CAS Common Chemistry |
| Name | (-)-Dihydroactinidiolide | CAS Common Chemistry |
| Dihydroactinidiolide | CAS Common Chemistry | |
| Heavy Atom Count | 13 | 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 | 2.4384000000000006 | RDKit |
| 2.4384 | RDKit | |
| Molar Refractivity | 50.21200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 180.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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 = 180.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16O2.
