[(15S,16S)-16-(hydroxymethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-15-yl]methanol

• ChemBase ID: 148384
• Molecular Formular: C18H18O2
• Molecular Mass: 266.33432
• Monoisotopic Mass: 266.13067982
• SMILES: c1ccc2c(c1)C1c3ccccc3C2[C@@H]([C@H]1CO)CO
• Canonical SMILES: OC[C@@H]1[C@@H](CO)C2c3c(C1c1c2cccc1)cccc3
• InChI: InChI=1S/C18H18O2/c19-9-15-16(10-20)18-12-6-2-1-5-11(12)17(15)13-7-3-4-8-14(13)18/h1-8,15-20H,9-10H2/t15-,16-,17?,18?/m1/s1
• InChIKey: JRUAWKGGVJZZQC-MRLCAUJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(15S,16S)-16-(hydroxymethyl)tetracyclo[6.6.2.0^2,^7.0^9,^1^4]hexadeca-2,4,6,9,11,13-hexaen-15-yl]methanol
• IUPAC Traditional name: [(15S,16S)-16-(hydroxymethyl)tetracyclo[6.6.2.0^2,^7.0^9,^1^4]hexadeca-2,4,6,9,11,13-hexaen-15-yl]methanol
• Synonyms: trans-9,10-Dihydro-9,10-ethanoanthracene-11,12-dimethanol; 反-9,10-二氢-9,10-乙基桥蒽-11,12-二甲醇

Database IDs

• CAS Number: 5445-55-6
• MDL Number: MFCD00074950
• PubChem SID: 162242560; 24859998
• PubChem CID: 679923

CALCULATED PROPERTIES

• Acid pKa: 15.124926
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1504889
• LogD (pH = 7.4): 2.1504889
• Log P: 2.1504889
• Molar Refractivity: 79.57 cm^3
• Polarizability: 30.600967 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-205 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C18H18O2

DETAILS

Sigma Aldrich - 331783

Packaging
1 g in glass bottle