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Dihydroactinidiolide
CAS: 17092-92-1 | C11H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17092-92-1
Molecular Formula:
C11H16O2
Molecular Mass:
180.25 g/mol
Names and Synonyms:
Dihydroactinidiolide
2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (7aR)-
2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-
2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (R)-
(7aR)-5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone
Actinidiolide, dihydro-
Dihydroactinidiolide
(-)-Dihydroactinidiolide
(R)-Dihydroactinidiolide
NSC 357087
(7AR)-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
(R)-5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone
Identifiers:
SMILES:
CC1(C)CCC[C@@]2(C)OC(=O)C=C12
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
Key Properties
Melting Point
40-41 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.25 g/mol | CAS Common Chemistry |
| 180.24699999999999 g/mol | RDKit | |
| 180.115029752 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 |
| Molar Refractivity | 50.21200000000003 | RDKit |
