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

• ChemBase ID: 134181
• Molecular Formular: C19H24O2
• Molecular Mass: 284.39266
• Monoisotopic Mass: 284.17763001
• SMILES: C[C@@]12CCc3c(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)c2ccoc2CC1)C
• InChI: InChI=1S/C19H24O2/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/h6,9,12,14,17H,2-5,7-8,10-11H2,1H3/t12-,14+,17-,18+,19+/m0/s1
• InChIKey: DDWYTNONBBOFFA-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-dien-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-dien-17-one
• Synonyms: 16-Oxocafestol; 16-氧代咖啡醇

Database IDs

• CAS Number: 108664-98-8
• MDL Number: MFCD00214108
• PubChem SID: 162228458; 24898025
• PubChem CID: 71308770

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8288753
• LogD (pH = 7.4): 3.8288753
• Log P: 3.8288753
• Molar Refractivity: 81.443 cm^3
• Polarizability: 31.814959 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)