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Molecule
Absinthin
CAS: 1362-42-1 · C30H40O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1362-42-1
- Molecular Formula
- C30H40O6
- Molecular Mass
- 496.64 g/mol
Identifiers
CAS Registry Number
1362-42-1
SMILES
CC1=C[C@@H]2[C@H]3[C@H](C(C)=C4[C@H]5OC(=O)[C@@H](C)[C@@H]5CC[C@](C)(O)[C@@H]43)[C@@]13[C@@H]2[C@@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@@H]13
InChI Key
PZHWYURJZAPXAN-ILOFNVQHSA-N
InChI
InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1
Names and Synonyms
- Absinthin Common Name
- 2H-7,13b-Ethenopentaleno[1′′,2′′:6,7;5′′,4′′:6′,7′]dicyclohepta[1,2-b:1′,2′-b′]difuran-2,12(11H)-dione, 3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-hexadecahydro-6,8-dihydroxy-3,6,8,11,14,15-hexamethyl-, (3S,3aS,6S,6aR,6bS,7S,7aR,8S,10aS,11S,13aS,13bR,13cR,14bS)- Synonym
- Absinthin Synonym
- 2H-7,13b-Ethenopentaleno[1′′,2′′:6,7;5′′,4′′:6′,7′]dicyclohepta[1,2-b:1′,2′-b′]difuran-2,12(11H)-dione, 3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-hexadecahydro-6,8-dihydroxy-3,6,8,11,14,15-hexamethyl-, [3S-(3α,3aα,6β,6aα,6bβ,7α,7aβ,8α,10aβ,11β,13aα,13bα,13cβ,14bβ)]- Synonym
- (3S,3aS,6S,6aR,6bS,7S,7aR,8S,10aS,11S,13aS,13bR,13cR,14bS)-3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-Hexadecahydro-6,8-dihydroxy-3,6,8,11,14,15-hexamethyl-2H-7,13b-ethenopentaleno[1′′,2′′:6,7;5′′,4′′:6′,7′]dicyclohepta[1,2-b:1′,2′-b′]difuran-2,12(11H)-dione Synonym
- NSC 407315 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 496.64 g/mol | CAS Common Chemistry |
| 496.6440000000003 g/mol | RDKit | |
| 496.644 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2C3=C(C)C4C(C5C=C(C)C64C7OC(=O)C(C)C7CCC(O)(C)C56)C3C(O)(C)CCC2C1C | CAS Common Chemistry |
| InChI | InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PZHWYURJZAPXAN-ILOFNVQHSA-N | CAS Common Chemistry |
| Melting Point | 179-180 °C (decomp) @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | Absinthin | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 93.06000000000002 Ų | RDKit |
| 93.06 Ų | RDKit | |
| LogP | 3.802400000000003 | RDKit |
| 3.8024 | RDKit | |
| Molar Refractivity | 131.12360000000004 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 496.2824889999999 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 = 496.64 g/mol. Edit any field — others recompute live.
