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Molecule
(+)-Heraclenol
CAS: 31575-93-6 · C16H16O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31575-93-6
- Molecular Formula
- C16H16O6
- Molecular Mass
- 304.30 g/mol
Identifiers
CAS Registry Number
31575-93-6
SMILES
CC(C)(O)[C@H](O)COc1c2occc2cc2ccc(=O)oc12
InChI Key
FOINLJRVEBYARJ-LLVKDONJSA-N
InChI
InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3/t11-/m1/s1
Names and Synonyms
- (+)-Heraclenol Common Name
- 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]- Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 9-(2,3-dihydroxy-3-methylbutoxy)-, stereoisomer Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 9-(2,3-dihydroxy-3-methylbutoxy)-, (R)- Synonym
- 5-Benzofuranacrylic acid, 7-(2,3-dihydroxy-3-methylbutoxy)-6-hydroxy-, δ-lactone Synonym
- 9-[(2R)-2,3-Dihydroxy-3-methylbutoxy]-7H-furo[3,2-g][1]benzopyran-7-one Synonym
- Komalin Synonym
- Prangenin hydrate Synonym
- Heraclenol Synonym
- Heraclenin oxide Synonym
- (+)-Heraclenol Synonym
- NSC 306227 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.30 g/mol | CAS Common Chemistry |
| 304.29800000000006 g/mol | RDKit | |
| 304.298 g/mol | RDKit | |
| 305.306 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC=2C(C=C1)=CC=3C=COC3C2OCC(O)C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FOINLJRVEBYARJ-LLVKDONJSA-N | CAS Common Chemistry |
| Melting Point | 129-130 °C | CAS Common Chemistry |
| Name | (+)-Heraclenol | 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 | 93.04 Ų | RDKit |
| 85.22 Ų | chempirical lib | |
| LogP | 2.0498 | RDKit |
| 2.11 | chempirical lib | |
| Molar Refractivity | 80.05560000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| Exact Mass | 304.09468823199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 304.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16O6.
