(1S,8R)-6-(acetyloxy)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl acetate

• ChemBase ID: 147922
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: CC(=O)Oc1ccc(c2c1[C@@H]1C[C@H]2C=C1)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(c2c1[C@@H]1C=C[C@H]2C1)OC(=O)C
• InChI: InChI=1S/C15H14O4/c1-8(16)18-12-5-6-13(19-9(2)17)15-11-4-3-10(7-11)14(12)15/h3-6,10-11H,7H2,1-2H3/t10-,11+
• InChIKey: GHNDBDFQIQQOER-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,8R)-6-(acetyloxy)tricyclo[6.2.1.0^2,^7]undeca-2(7),3,5,9-tetraen-3-yl acetate
• IUPAC Traditional name: (1S,8R)-6-(acetyloxy)tricyclo[6.2.1.0^2,^7]undeca-2(7),3,5,9-tetraen-3-yl acetate
• Synonyms: 1,4-Dihydro-1,4-methanonaphthalene-5,8-diol diacetate; 1,4-二氢-1,4-亚甲基萘-5,8-二醇二乙酸酯

Database IDs

• CAS Number: 7213-65-2
• MDL Number: MFCD00167733
• PubChem SID: 162242103; 24867062
• PubChem CID: 688252

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.943844
• LogD (pH = 7.4): 1.943844
• Log P: 1.943844
• Molar Refractivity: 69.6156 cm^3
• Polarizability: 26.697699 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108 °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: 99%
• Empirical Formula (Hill Notation): C15H14O4

DETAILS

Sigma Aldrich - 432024

Packaging
5 g in glass bottle