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Molecule
(+)-Oxypeucedanin Hydrate
CAS: 2643-85-8 · C16H16O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2643-85-8
- Molecular Formula
- C16H16O6
- Molecular Mass
- 304.30 g/mol
Identifiers
CAS Registry Number
2643-85-8
SMILES
CC(C)(O)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12
InChI Key
PEWFWDOPJISUOK-CYBMUJFWSA-N
InChI
InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1
Names and Synonyms
- (+)-Oxypeucedanin Hydrate Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]- Synonym
- Oxypeucedanin hydrate Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4-(2,3-dihydroxy-3-methylbutoxy)-, (R)-(+)- Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4-(2,3-dihydroxy-3-methylbutoxy)-, (R)- Synonym
- 4-[(2R)-2,3-Dihydroxy-3-methylbutoxy]-7H-furo[3,2-g][1]benzopyran-7-one Synonym
- Prangol Synonym
- Prangolarin hydrate Synonym
- Hydroxypeucedanin hydrate Synonym
- (+)-Oxypeucedanin hydrate Synonym
- (+)-Aviprin Synonym
- (R)-(+)-Oxypeucedan hydrate Synonym
- Aviprin Synonym
- (R)-(+)-Oxypeucedanin hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.30 g/mol | CAS Common Chemistry |
| 304.298 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C3OC=CC3=C(OCC(O)C(O)(C)C)C2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PEWFWDOPJISUOK-CYBMUJFWSA-N | CAS Common Chemistry |
| Melting Point | 136 °C | CAS Common Chemistry |
| Name | (+)-Oxypeucedanin hydrate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 93.03999999999999 Ų | RDKit |
| 93.04 Ų | RDKit | |
| LogP | 2.0498 | RDKit |
| 2.18 | chempirical lib | |
| Molar Refractivity | 80.05560000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| Exact Mass | 304.094688232 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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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 304.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16O6.
