(3aS,6aS)-3,6-diphenyl-1,3a,4,6a-tetrahydropentalene

• ChemBase ID: 141173
• Molecular Formular: C20H18
• Molecular Mass: 258.35692
• Monoisotopic Mass: 258.14085058
• SMILES: c1ccc(cc1)C1=CC[C@H]2[C@@H]1CC=C2c1ccccc1
• Canonical SMILES: C1C=C([C@@H]2[C@H]1C(=CC2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H18/c1-3-7-15(8-4-1)17-11-13-20-18(12-14-19(17)20)16-9-5-2-6-10-16/h1-12,19-20H,13-14H2/t19-,20-/m1/s1
• InChIKey: IEWYLVULSUMUEM-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-3,6-diphenyl-1,3a,4,6a-tetrahydropentalene
• IUPAC Traditional name: (3aS,6aS)-1,4-diphenyl-3,3a,6,6a-tetrahydropentalene
• Synonyms: (3aS,6aS)-1,3a,4,6a-tetrahydro-3,6-diphenylpentalene; (3aS,6aS)-3,6-Diphenyl-1,3a,4,6a-tetrahydropentalene; (3aS,6aS)-1,3a,4,6a-四氢-3,6-二苯基并环戊二烯; (3aS,6aS)-3,6-二苯基-1,3a,4,6a-四氢并环戊二烯

Database IDs

• CAS Number: 940280-80-8
• MDL Number: MFCD11045471
• PubChem SID: 162235408
• PubChem CID: 16658421

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.085678
• LogD (pH = 7.4): 5.085678
• Log P: 5.085678
• Molar Refractivity: 85.8882 cm^3
• Polarizability: 33.021942 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 104-109 °C
• Optical Rotation: [α]22/D +451, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C20H18

DETAILS

Sigma Aldrich - 698733

Packaging
50 mg in glass bottle