Punctatin A
Basic information
- CAS
91161-74-9- Standard SMILES
CC1(C)CC2C1(O)CCC1(C)C(O)C=CC21CO- InChIKey
ZVIVLLOEKSFGMG-YXRJLALLSA-N- Molecular formula
- C15H24O3
- Average molar mass
- 252.35 g/mol
- Monoisotopic mass
- 252.17254462
Overview
Punctatin A has been reported in Poronia punctata with data available.
Names & identifiers
- Preferred name
- Punctatin A
- IUPAC
- 7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]indene-2a,5-diol
- English name
- Punctaporonin A
- Molecular formula
- C15H24O3
- Molecular weight
- 252.35
Names & synonyms
Punctatin AM 9546491161-74-9Punctaporonin ANSC 382606M95464NSC382606NSC-3826067a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]indene-2a,5-diol2aH-Cyclobut(e)indene-2a,5-diol, 1,2,3,4,4a,5,7a,7b-octahydro-7a-(hydroxymethyl)-2,2,4a-trimethyl-, (2aalpha,4aalpha,5beta,7aalpha,7bbeta)-(-)-(2AS,4AS,5R,7AS,7BR)-7A-(HYDROXYMETHYL)-2,2,4A-TRIMETHYL-1,2,3,4,4A,5,7A,7B-OCTAHYDRO-2AH-CYCLOBUTA[E]INDENE-2A,5-DIOL
Database identifiers
- CAS
91161-74-9- PubChem CID
- 101101
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 416
Physicochemical properties
- Melting point
- 187 · 187-192 °C(Solvent: Ethyl acetate)
- Boiling point
- 381.325 · 381.325±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.227 · 1.227±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.871 · 13.871±0.70(predicted)
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Related reactions
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Compound notes
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