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Sec-O-Glucosylhamaudol
CAS: 80681-44-3 | C21H26O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80681-44-3
Molecular Formula:
C21H26O10
Molecular Mass:
438.43 g/mol
Names and Synonyms:
Sec-O-Glucosylhamaudol
2H,6H-Benzo[1,2-b:5,4-b′]dipyran-6-one, 3-(β-D-glucopyranosyloxy)-3,4-dihydro-5-hydroxy-2,2,8-trimethyl-, (3S)-
2H,6H-Benzo[1,2-b:5,4-b′]dipyran-6-one, 3-(β-D-glucopyranosyloxy)-3,4-dihydro-5-hydroxy-2,2,8-trimethyl-, (S)-
(3S)-3-(β-D-Glucopyranosyloxy)-3,4-dihydro-5-hydroxy-2,2,8-trimethyl-2H,6H-benzo[1,2-b:5,4-b′]dipyran-6-one
sec-O-Glucosylhamaudol
Identifiers:
SMILES:
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
InChI:
InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(21(2,3)31-11)30-20-19(27)18(26)17(25)13(7-22)29-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14+,17-,18+,19-,20+/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 | 438.43 g/mol | CAS Common Chemistry |
| 438.42900000000014 g/mol | RDKit | |
| 438.1525970319999 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC=2C=C3OC(C)(C)C(OC4OC(CO)C(O)C(O)C4O)CC3=C(O)C12)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(21(2,3)31-11)30-20-19(27)18(26)17(25)13(7-22)29-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14+,17-,18+,19-,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QVUPQEXKTXSMKX-JJDILSOYSA-N | CAS Common Chemistry |
| Name | sec-O-Glucosylhamaudol | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 159.05 Ų | RDKit |
| LogP | -0.2943800000000003 | RDKit |
| Molar Refractivity | 105.93700000000004 | RDKit |
