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Molecule
Angeloylgomisin H
CAS: 66056-22-2 · C28H36O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66056-22-2
- Molecular Formula
- C28H36O8
- Molecular Mass
- 500.59 g/mol
Identifiers
CAS Registry Number
66056-22-2
SMILES
CC=C(C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)CC(C)(O)C(C)C2
InChI Key
ZSAUXCVJDYCLRS-UHFFFAOYSA-N
InChI
InChI=1S/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3
Names and Synonyms
- Angeloylgomisin H Synonym
- 2-Butenoic acid, 2-methyl-, (6S,7S,12aR)-5,6,7,8-tetrahydro-7-hydroxy-2,3,10,11,12-pentamethoxy-6,7-dimethyldibenzo[a,c]cycloocten-1-yl ester, (2Z)- Synonym
- 2-Butenoic acid, 2-methyl-, 5,6,7,8-tetrahydro-7-hydroxy-2,3,10,11,12-pentamethoxy-6,7-dimethyldibenzo[a,c]cycloocten-1-yl ester, stereoisomer Synonym
- Dibenzo[a,c]cyclooctene, 2-butenoic acid deriv. Synonym
- Angeloylgomisin H Synonym
- (+)-Angeloylgomisin H Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 500.59 g/mol | CAS Common Chemistry |
| 500.58800000000036 g/mol | RDKit | |
| 500.588 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=C(OC)C(OC)=CC2=C1C3=C(OC)C(OC)=C(OC)C=C3CC(O)(C)C(C)C2)C(=CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSAUXCVJDYCLRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Angeloylgomisin H | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.68000000000002 Ų | RDKit |
| 92.68 Ų | RDKit | |
| LogP | 4.753900000000006 | RDKit |
| 4.7539 | RDKit | |
| Molar Refractivity | 136.89979999999997 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4643 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 500.2410181119999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 500.59 g/mol. Edit any field — others recompute live.
