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Molecule
Isoacteoside
CAS: 61303-13-7 · C29H36O15
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61303-13-7
- Molecular Formula
- C29H36O15
- Molecular Mass
- 624.59 g/mol
Identifiers
CAS Registry Number
61303-13-7
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
FNMHEHXNBNCPCI-QEOJJFGVSA-N
InChI
InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1
Names and Synonyms
- Isoacteoside Common Name
- β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-α-L-mannopyranosyl)-, 6-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate] Synonym
- β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-α-L-mannopyranosyl)-, 6-[3-(3,4-dihydroxyphenyl)-2-propenoate], (E)- Synonym
- Isoverbascoside Synonym
- Isoacteoside Synonym
- Isoacteoside A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 624.59 g/mol | CAS Common Chemistry |
| 624.5920000000006 g/mol | RDKit | |
| 624.592 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(OC3OC(C)C(O)C(O)C3O)C1O)C=CC4=CC=C(O)C(O)=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FNMHEHXNBNCPCI-QEOJJFGVSA-N | CAS Common Chemistry |
| Melting Point | 134-135 °C | CAS Common Chemistry |
| Name | Isoacteoside | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 245.28999999999996 Ų | RDKit |
| 245.29 Ų | RDKit | |
| LogP | -1.0159000000000011 | RDKit |
| -1.0159 | RDKit | |
| Molar Refractivity | 147.09519999999995 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4828 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 624.205420452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 624.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C29H36O15.
