(1R,4S,12S,13R,16S)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-one

• ChemBase ID: 130629
• Molecular Formular: C19H22O2
• Molecular Mass: 282.37678
• Monoisotopic Mass: 282.16197994
• SMILES: C[C@@]12C=Cc3c(cco3)[C@H]1CC[C@@]13[C@H]2CC[C@H](C1)C(=O)C3
• Canonical SMILES: O=C1C[C@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)c2ccoc2C=C1)C
• InChI: InChI=1S/C19H22O2/c1-18-7-5-16-13(6-9-21-16)14(18)4-8-19-10-12(15(20)11-19)2-3-17(18)19/h5-7,9,12,14,17H,2-4,8,10-11H2,1H3/t12-,14+,17-,18+,19+/m0/s1
• InChIKey: ZUHATORLUREVSD-OXQYBPPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,12S,13R,16S)-12-methyl-8-oxapentacyclo[14.2.1.0^1,^1^3.0^4,^1^2.0^5,^9]nonadeca-5(9),6,10-trien-17-one
• IUPAC Traditional name: (1R,4S,12S,13R,16S)-12-methyl-8-oxapentacyclo[14.2.1.0^1,^1^3.0^4,^1^2.0^5,^9]nonadeca-5(9),6,10-trien-17-one
• Synonyms: 16-Oxokahweol; 16-氧代咖啡豆醇

Database IDs

• CAS Number: 108664-99-9
• MDL Number: MFCD00214109
• PubChem SID: 162224907; 24898007
• PubChem CID: 71308325

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7055612
• LogD (pH = 7.4): 3.7055612
• Log P: 3.7055612
• Molar Refractivity: 82.4056 cm^3
• Polarizability: 31.726908 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)