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Molecule
(+)-Pteryxin
CAS: 13161-75-6 · C21H22O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13161-75-6
- Molecular Formula
- C21H22O7
- Molecular Mass
- 386.40 g/mol
Identifiers
CAS Registry Number
13161-75-6
SMILES
C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(C)=O
InChI Key
LYUZYPKZQDYMEE-YRCPKEQFSA-N
InChI
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1
Names and Synonyms
- (+)-Pteryxin Common Name
- 2-Butenoic acid, 2-methyl-, (9R,10R)-9-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b′]dipyran-10-yl ester, (2Z)- Synonym
- Pteryxin Synonym
- Crotonic acid, 2-methyl-, 10-ester with 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b′]dipyran-2-one acetate, (Z)- Synonym
- 2-Butenoic acid, 2-methyl-, 9-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b′]dipyran-10-yl ester, [9R-[9α,10α(Z)]]- Synonym
- 2H,8H-Benzo[1,2-b:3,4-b′]dipyran, 2-butenoic acid deriv. Synonym
- Pterixin Synonym
- Pteryxine Synonym
- (+)-Pteryxin Synonym
- (+)-(3′R,4′R)-3′-Acetyl-4′-angeloylkhellactone Synonym
- cis-3′-Acetyl-4′-angeloylkhellactone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.40 g/mol | CAS Common Chemistry |
| 386.4000000000002 g/mol | RDKit | |
| 386.4 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C)C(OC(=O)C(=CC)C)C32 | CAS Common Chemistry |
| InChI | InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LYUZYPKZQDYMEE-YRCPKEQFSA-N | CAS Common Chemistry |
| Melting Point | 81 °C | CAS Common Chemistry |
| Name | (+)-Pteryxin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.04000000000002 Ų | RDKit |
| 92.04 Ų | RDKit | |
| 88.13 Ų | chempirical lib | |
| LogP | 3.446200000000002 | RDKit |
| 3.4462 | RDKit | |
| Molar Refractivity | 101.00900000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 386.1365530439999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 386.40 g/mol. Edit any field — others recompute live.
