3,3A-Dihydroxy-1-(4-methoxyphenyl)-2,3-diphenyl-2,3,3A,8A-tetrahydrocyclopenta[A]inden-8(1H)-one
Basic information
- CAS
1024040-88-7- Standard SMILES
COc1ccc(C2C3C(=O)c4ccccc4C3(O)C(O)(c3ccccc3)C2c2ccccc2)cc1- InChIKey
MHKQZXSVQZIDFQ-UHFFFAOYSA-N- Molecular formula
- C31H26O4
- Average molar mass
- 462.5 g/mol
- Monoisotopic mass
- 462.18310931
Names & identifiers
- Preferred name
- 3,3A-Dihydroxy-1-(4-methoxyphenyl)-2,3-diphenyl-2,3,3A,8A-tetrahydrocyclopenta[A]inden-8(1H)-one
- IUPAC
- 1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one
- English name
- 3,3a-Dihydroxy-1-(4-methoxyphenyl)-2,3-diphenyl-2,3,3a,8a-tetrahydrocyclopenta[a]inden-8(1H)-one
- Molecular formula
- C31H26O4
- Molecular weight
- 462.54
Names & synonyms
SCHEMBL9898093AKOS0244060043,3A-DIHYDROXY-1-(4-METHOXYPHENYL)-2,3-DIPHENYL-2,3,3A,8A-TETRAHYDROCYCLOPENTA[A]INDEN-8(1H)-ONECyclopent[a]inden-8(1H)-one, 2,3,3a,8a-tetrahydro-3,3a-dihydroxy-1-(4-methoxyphenyl)-2,3-diphenyl-
Database identifiers
- CAS
1024040-88-7- PubChem CID
- 4433459
- EC Number
- 123-442-7
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 762
Physicochemical properties
- Boiling point
- 621.318 · 621.318±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.31 · 1.310±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.255 · 12.255±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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