3alpha-hydroxy-3,5-dihydromonacolin L acid
Basic information
- CAS
113855-37-1- Standard SMILES
C[C@@H]1CC[C@H]2C(=C[C@@H](O)[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(=O)O)C1- InChIKey
MRKCPMGQBNMKTA-GBRHIFDWSA-N- Molecular formula
- C19H32O5
- Average molar mass
- 340.5 g/mol
- Monoisotopic mass
- 340.22497412
Overview
3alpha-hydroxy-3,5-dihydromonacolin L acid is a polyketide obtainbed by allylic hydroxylation of dihydromonacolin L acid at the 3alpha-position. It has a role as an Aspergillus metabolite. It is a polyketide, a hydroxy monocarboxylic acid and a carbobicyclic compound. It is functionally related to a dihydromonacolin L acid. It is a conjugate acid of a 3alpha-hydroxy-3,5-dihydromonacolin L carboxylate.
Names & identifiers
- Preferred name
- 3alpha-hydroxy-3,5-dihydromonacolin L acid
- IUPAC
- (3R,5R)-7-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
- English name
- 3-hydroxy-3,5-dihydromonacolin L
- Molecular formula
- C19H32O5
- Molecular weight
- 340.45
Names & synonyms
3alpha-hydroxy-3,5-dihydromonacolin L acid113855-37-1(3r,5r)-3,5-dihydroxy-7-[(1r,2r,3s,6r,8ar)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]heptanoic acid3-Hydroxy-3,5-dihydromonacolin L3-ADML(3R,5R)-7-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acidCHEBI:82972DTXSID009212213 alpha-hydroxy-3,5-dihydromonacolin LC20852Q27156514(3R,5R)-7-[(1R,2R,3S,6R,8aR)-3-Hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
Show more names
1-Naphthaleneheptanoic acid, 1,2,3,5,6,7,8,8a-octahydro-β,δ,3-trihydroxy-2,6-dimethyl-, [1R-[1α(βR*,δR*),2α,3β,6β,8aα]]- (9CI)
3,5-dihydroxy-7-(3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl)heptanoic acid
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 461
Physicochemical properties
- Boiling point
- 567.2 · 567.2±45.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 4.31 · 4.31±0.10(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 3alpha-hydroxy-3,5-dihydromonacolin L acid is a polyketide obtainbed by allylic hydroxylation of dihydromonacolin L acid at the 3alpha-position. It has a role as an Aspergillus metabolite. It is a carbobicyclic compound, a polyketide and a hydroxy monocarboxylic acid. It is functionally related to a dihydromonacolin L acid. It is a conjugate acid of a 3alpha-hydroxy-3,5-dihydromonacolin L carboxylate.
Related reactions
0 records
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Compound notes
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