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Molecule
Sec-O-Glucosylhamaudol
CAS: 80681-44-3 · C21H26O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80681-44-3
- Molecular Formula
- C21H26O10
- Molecular Mass
- 438.43 g/mol
Identifiers
CAS Registry Number
80681-44-3
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 Key
QVUPQEXKTXSMKX-JJDILSOYSA-N
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
Names and Synonyms
- Sec-O-Glucosylhamaudol Synonym
- 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)- Synonym
- 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)- Synonym
- (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 Synonym
- sec-O-Glucosylhamaudol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 438.43 g/mol | CAS Common Chemistry |
| 438.42900000000014 g/mol | RDKit | |
| 438.429 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 |
| 155.14 Ų | chempirical lib | |
| LogP | -0.2943800000000003 | RDKit |
| -0.2944 | RDKit | |
| Molar Refractivity | 105.93700000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 438.1525970319999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 438.43 g/mol. Edit any field — others recompute live.
