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Molecule
Pseudolaric Acid B
CAS: 82508-31-4 · C23H28O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82508-31-4
- Molecular Formula
- C23H28O8
- Molecular Mass
- 432.47 g/mol
Identifiers
CAS Registry Number
82508-31-4
SMILES
COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1
InChI Key
VDGOFNMYZYBUDT-YDRCMHEVSA-N
InChI
InChI=1S/C23H28O8/c1-14(18(25)26)6-5-10-21(3)17-9-12-22(20(28)31-21)11-7-16(19(27)29-4)8-13-23(17,22)30-15(2)24/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,25,26)/b10-5+,14-6+/t17-,21+,22+,23-/m0/s1
Names and Synonyms
- Pseudolaric Acid B Synonym
- 1H-4,9a-Ethanocyclohepta[c]pyran-7-carboxylic acid, 4a-(acetyloxy)-3-[(1E,3E)-4-carboxy-1,3-pentadien-1-yl]-3,4,4a,5,6,9-hexahydro-3-methyl-1-oxo-, 7-methyl ester, (3R,4S,4aS,9aR)- Synonym
- 1H-4,9a-Ethanocyclohepta[c]pyran-7-carboxylic acid, 4a-(acetyloxy)-3-(4-carboxy-1,3-pentadienyl)-3,4,4a,5,6,9-hexahydro-3-methyl-1-oxo-, 7-methyl ester, [3R-[3α(1E,3E),4α,4aα,9aα]]- Synonym
- 1H-4,9a-Ethanocyclohepta[c]pyran-7-carboxylic acid, 4a-(acetyloxy)-3-[(1E,3E)-4-carboxy-1,3-pentadienyl]-3,4,4a,5,6,9-hexahydro-3-methyl-1-oxo-, 7-methyl ester, (3R,4S,4aS,9aR)- Synonym
- Pseudolaric acid B Synonym
- NSC 615488 Synonym
- Pseudolarix acid B Synonym
- (-)-Pseudolaric acid B Synonym
- O-Acetylpseudolaric acid C Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.47 g/mol | CAS Common Chemistry |
| 432.46900000000034 g/mol | RDKit | |
| 432.469 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=CC=CC1(OC(=O)C23CC=C(C(=O)OC)CCC3(OC(=O)C)C1CC2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H28O8/c1-14(18(25)26)6-5-10-21(3)17-9-12-22(20(28)31-21)11-7-16(19(27)29-4)8-13-23(17,22)30-15(2)24/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,25,26)/b10-5+,14-6+/t17-,21+,22+,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VDGOFNMYZYBUDT-YDRCMHEVSA-N | CAS Common Chemistry |
| Melting Point | 143-144 °C | CAS Common Chemistry |
| Name | Pseudolaric acid B | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 116.20000000000002 Ų | RDKit |
| 116.2 Ų | RDKit | |
| LogP | 2.8706000000000014 | RDKit |
| 2.8706 | RDKit | |
| Molar Refractivity | 108.63380000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5652 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 432.1784178559999 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 |
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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 = 432.47 g/mol. Edit any field — others recompute live.
