(4aR,9aS)-1,4,4a,9,9a,10-hexahydroanthracen-9-one

• ChemBase ID: 119117
• Molecular Formular: C14H14O
• Molecular Mass: 198.26036
• Monoisotopic Mass: 198.10446507
• SMILES: C1(=O)c2c(C[C@@H]3[C@@H]1CC=CC3)cccc2
• Canonical SMILES: O=C1[C@H]2CC=CC[C@@H]2Cc2c1cccc2
• InChI: InChI=1S/C14H14O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-5,7,11,13H,6,8-9H2/t11-,13+/m1/s1
• InChIKey: BNTGBPZTDZWKFA-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,9aS)-1,4,4a,9,9a,10-hexahydroanthracen-9-one
• IUPAC Traditional name: (4aR,9aS)-4,4a,9a,10-tetrahydro-1H-anthracen-9-one
• Synonyms: (4aR,9aS)-1,4a,9a,10-tetrahydroanthracen-9(4H)-one

Database IDs

• PubChem SID: 162107317
• PubChem CID: 1378745

CALCULATED PROPERTIES

• Acid pKa: 17.946451
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.17462
• LogD (pH = 7.4): 3.17462
• Log P: 3.17462
• Molar Refractivity: 61.9662 cm^3
• Polarizability: 23.434078 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds