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Protosappanin B
CAS: 102036-29-3 | C16H16O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102036-29-3
Molecular Formula:
C16H16O6
Molecular Mass:
304.30 g/mol
Names and Synonyms:
Protosappanin B
6H-Dibenz[b,d]oxocin-3,7,10,11-tetrol, 7,8-dihydro-7-(hydroxymethyl)-, (7S,12aS)-
(7S,12aS)-7,8-Dihydro-7-(hydroxymethyl)-6H-dibenz[b,d]oxocin-3,7,10,11-tetrol
(-)-Protosappanin B
Protosappanin B
Identifiers:
SMILES:
OCC1(O)COc2cc(O)ccc2-c2cc(O)c(O)cc2C1
InChI:
InChI=1S/C16H16O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,17-21H,6-8H2
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 | 304.30 g/mol | CAS Common Chemistry |
| 304.29800000000006 g/mol | RDKit | |
| 304.094688232 g/mol | RDKit | |
| Canonical SMILES | OC=1C=CC2=C(OCC(O)(CO)CC3=CC(O)=C(O)C=C23)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,17-21H,6-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QRTYTQTVJQUCEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Protosappanin B | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 110.38000000000001 Ų | RDKit |
| LogP | 1.1286999999999996 | RDKit |
| Molar Refractivity | 78.10700000000003 | RDKit |
