(+)-3,4-Anhydroshikimic acid methyl este
Basic information
- CAS
90866-43-6- Standard SMILES
COC(=O)C1=C[C@H]2O[C@H]2[C@H](O)C1- InChIKey
LHPOIQVOXOVXFQ-QYNIQEEDSA-N- Molecular formula
- C8H10O4
- Average molar mass
- 170.16 g/mol
- Monoisotopic mass
- 170.0579088
Overview
(+)-3,4-Anhydroshikimic acid methyl este is an enoate ester.
Names & identifiers
- Preferred name
- (+)-3,4-Anhydroshikimic acid methyl este
- IUPAC
- methyl (1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
Names & synonyms
(+)-3,4-Anhydroshikimic acid methyl esteRefChem:67209NSC36544778844-86-7methyl (1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate90866-43-6SCHEMBL28354991DTXSID80320854CHEBI:208108AKOS006314746rel-(1R,5R,6S)-3-Methoxycarbonyl-7- oxabicyclo[4.1.0]-hept-2-en-5-olNSC-365447
Show more names
DB-309225SHIKIMIC ACID,4, ANHYDRO-, METHYL ESTER
Database identifiers
- CAS
90866-43-6- PubChem CID
- 339336
- DTXSID
DTXSID80320854- ChEBI
CHEBI:208108- Nikkaji
- J1.815.457I
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 59.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 245
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…