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Molecule
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
Identifiers
CAS Registry Number
102841-46-3
SMILES
CC1(C)Oc2cc3oc(-c4cc(O)cc(O)c4)cc3cc2C[C@H]1O
InChI Key
QFUCSEIKNTUPPA-GOSISDBHSA-N
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
Names and Synonyms
- Moracin P Synonym
- 1,3-Benzenediol, 5-[(6R)-6,7-dihydro-6-hydroxy-7,7-dimethyl-5H-furo[3,2-g][1]benzopyran-2-yl]- Synonym
- 5-[(6R)-6,7-Dihydro-6-hydroxy-7,7-dimethyl-5H-furo[3,2-g][1]benzopyran-2-yl]-1,3-benzenediol Synonym
- Moracin P Synonym
- (-)-Moracin P Synonym
- (R)-(-)-Moracin P Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.35 g/mol | CAS Common Chemistry |
| 326.3480000000001 g/mol | RDKit | |
| 326.348 g/mol | RDKit | |
| 327.356 g/mol | chempirical lib | |
| 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 |
| 79.15 Ų | chempirical lib | |
| LogP | 3.585400000000003 | RDKit |
| 3.5854 | RDKit | |
| Molar Refractivity | 89.39740000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| Exact Mass | 326.115423676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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 = 326.35 g/mol. Edit any field — others recompute live.
