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Moracin P
CAS: 102841-46-3 | C19H18O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102841-46-3
Molecular Formula:
C19H18O5
Molecular Mass:
326.35 g/mol
Names and Synonyms:
Moracin P
1,3-Benzenediol, 5-[(6R)-6,7-dihydro-6-hydroxy-7,7-dimethyl-5H-furo[3,2-g][1]benzopyran-2-yl]-
5-[(6R)-6,7-Dihydro-6-hydroxy-7,7-dimethyl-5H-furo[3,2-g][1]benzopyran-2-yl]-1,3-benzenediol
Moracin P
(-)-Moracin P
(R)-(-)-Moracin P
Identifiers:
SMILES:
CC1(C)Oc2cc3oc(-c4cc(O)cc(O)c4)cc3cc2C[C@H]1O
InChI:
InChI=1S/C19H18O5/c1-19(2)18(22)7-11-3-10-6-15(23-16(10)9-17(11)24-19)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3/t18-/m1/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 | 326.35 g/mol | CAS Common Chemistry |
| 326.3480000000001 g/mol | RDKit | |
| 326.115423676 g/mol | RDKit | |
| Canonical SMILES | OC=1C=C(O)C=C(C1)C=2OC=3C=C4OC(C)(C)C(O)CC4=CC3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H18O5/c1-19(2)18(22)7-11-3-10-6-15(23-16(10)9-17(11)24-19)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3/t18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QFUCSEIKNTUPPA-GOSISDBHSA-N | CAS Common Chemistry |
| Name | Moracin P | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.06 Ų | RDKit |
| LogP | 3.585400000000003 | RDKit |
| Molar Refractivity | 89.39740000000003 | RDKit |
