(1aR,2R,3aR,3bR,5S,6aR,7aS)-Decahydro-2-hydroxy-3a,5-dimethyl-3-methylenecyclopenta(4,5)pentaleno(1,6a-b)oxirene-5-carboxylic acid
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Basic information
- CAS
3650-17-7- Standard SMILES
C=C1[C@@H](O)[C@H]2O[C@]23C[C@H]2C[C@](C)(C(=O)O)C[C@H]2[C@]13C- InChIKey
IZLOHISHEUGGDJ-BLYYJXBTSA-N- Molecular formula
- C15H20O4
- Average molar mass
- 264.32 g/mol
- Monoisotopic mass
- 264.13615911
Overview
Hirsutic acid C is a sesquiterpenoid.
Names & identifiers
- Preferred name
- (1aR,2R,3aR,3bR,5S,6aR,7aS)-Decahydro-2-hydroxy-3a,5-dimethyl-3-methylenecyclopenta(4,5)pentaleno(1,6a-b)oxirene-5-carboxylic acid
- IUPAC
- (1S,3R,5S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid
- English name
- hirsutic acid C
- Molecular formula
- C15H20O4
- Molecular weight
- 264.32
Names & synonyms
Hirsutic acid C3650-17-781WU46AI9ADTXSID90190000(1S,3R,5S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid(1S,3R,5S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo(6.4.0.01,11.03,7)dodecane-5-carboxylic acidRefChem:905671DTXCID60112491(1aR,2R,3aR,3bR,5S,6aR,7aS)-Decahydro-2-hydroxy-3a,5-dimethyl-3-methylenecyclopenta(4,5)pentaleno(1,6a-b)oxirene-5-carboxylic acidUNII-81WU46AI9ACyclopenta(4,5)pentaleno(1,6a-b)oxirene-5-carboxylic acid, decahydro-2-hydroxy-3a,5-dimethyl-3-methylene-, (1aR-(1aalpha,2beta,3abeta,3balpha,5alpha,6aalpha,7aS*))-C09683
Show more names
(2S,3aα,7aα)-2,3bβ-Dimethyl-4-methylene-5β-hydroxy-6β,6aβ-epoxydecahydro-1H-cyclopenta[a]pentalene-2α-carboxylic acid6β,6aβ-Epoxy-2,3,3aα,3b,4,5,6,6a,7,7aα-decahydro-5β-hydroxy-2β,3bβ-dimethyl-4-methylene-1H-cyclopenta[a]pentalene-2-carboxylic acidCyclopenta[4,5]pentaleno[1,6a-b]oxirene-5-carboxylic acid, decahydro-2-hydroxy-3a,5-dimethyl-3-methylene-, (1aR,2R,3aR,3bR,5S,6aR,7aS)-
Properties
Computed structural propertiesFilling in
- XLogP
- 0.8
- Topological polar surface area
- 70.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 514
Physicochemical properties
- Melting point
- 179 · 179-182°
- alpha
- 23 · D23 +116° (c = 1.05)
- Boiling point
- 440.5 · 440.5±45.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 4.7 · 4.70±0.60(Predicted)
- FDA UNII
- 81 WU46AI9A · 81WU46AI9A
Chemistry & industry
Additional notes
DefinitionChEBI: Hirsutic acid C is a sesquiterpenoid.
Related reactions
0 records
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Compound notes
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