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Senkyunolide I
CAS: 94596-28-8 | C12H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94596-28-8
Molecular Formula:
C12H16O4
Molecular Mass:
224.26 g/mol
Names and Synonyms:
Senkyunolide I
1(3H)-Isobenzofuranone, 3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6R,7R)-rel-
1(3H)-Isobenzofuranone, 3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6α,7β)-
rel-(3Z,6R,7R)-3-Butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-1(3H)-isobenzofuranone
Senkyunolide I
Identifiers:
SMILES:
CCC/C=C1OC(=O)C2=C1CC[C@H](O)[C@H]2O
InChI:
InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11+/m0/s1
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 | 224.26 g/mol | CAS Common Chemistry |
| 224.25599999999997 g/mol | RDKit | |
| 224.104858992 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=CCCC)C2=C1C(O)C(O)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DQNGMIQSXNGHOA-JXQVETIVSA-N | CAS Common Chemistry |
| Name | Senkyunolide I | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 1.0393999999999999 | RDKit |
| Molar Refractivity | 57.356600000000036 | RDKit |
