Basic information
- CAS
10118-56-6- Standard SMILES
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@](C=O)(C[C@@H](O)c2ccoc2)[C@@H]1C- InChIKey
ZOWKQQIGQBVKSV-BZLLESMPSA-N- Molecular formula
- C22H32O7
- Average molar mass
- 408.5 g/mol
- Monoisotopic mass
- 408.21480336
Overview
Cascarillin is a diterpenoid.
Names & identifiers
- Preferred name
- Cascarillin
- IUPAC
- [(2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate
Names & synonyms
CascarillinCascarillin [MI]10118-56-6UNII-AQ7KPX1L65AQ7KPX1L65(1S,2S,3R,4aR,5R,6R,8aS)-3-(Acetyloxy)-1-((2R)-2-(3-furanyl)-2-hydroxyethyl)decahydro-5,6-dihydroxy-2,4a,5-trimethyl-1-naphthalenecarboxaldehyde[(2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate1-Naphthalenecarboxaldehyde, 3-(acetyloxy)-1-((2R)-2-(3-furanyl)-2-hydroxyethyl)decahydro-5,6-dihydroxy-2,4a,5-trimethyl-, (1S,2S,3R,4aR,5R,6R,8aS)-DTXSID10331716[(2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-[(2R)-2-(3-furyl)-2-hydroxy-ethyl]-7,8-dihydroxy-3,8,8a-trimethyl-decalin-2-yl] acetate((2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-((2R)-2-(3-furyl)-2-hydroxy-ethyl)-7,8-dihydroxy-3,8,8a-trimethyl-decalin-2-yl) acetate((2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-((2R)-2-(furan-3-yl)-2-hydroxyethyl)-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate
Show more names
(2R,3S,4R,4AS,7R,8R,8ar)-4-formyl-4-((2R)-2-(furan-3-yl)-2-hydroxyethyl)-7,8-dihydroxy-3,8,8a-trimethyl-decahydronaphthalen-2-yl acetic acid(2R,3S,4R,4AS,7R,8R,8ar)-4-formyl-4-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-decahydronaphthalen-2-yl acetic acidRefChem:123866DTXCID10282810C09071AC1L9C3QCHEBI:3445SCHEMBL1648978
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 639
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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