(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-methylidene-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

• ChemBase ID: 119469
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 248.1412445
• SMILES: [C@@H]12[C@]34OC(=O)C(=C)[C@@H]3CC[C@H]([C@@H]4CC[C@]2(O1)C)C
• Canonical SMILES: O=C1O[C@@]23[C@H](C1=C)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C15H20O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15-/m1/s1
• InChIKey: QWQSMEDUZQDVLA-KPHNHPKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-methylidene-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one
• IUPAC Traditional name: (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-methylidene-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one
• Synonyms: (1aR,1bR,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-methyleneoctahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one; 4,5-Epoxy-11(13)-cadinen-12,6-olide; Arteannuin B

Database IDs

• CAS Number: 50906-56-4
• PubChem SID: 162107611
• PubChem CID: 6543478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.847512
• LogD (pH = 7.4): 2.847512
• Log P: 2.847512
• Molar Refractivity: 65.7315 cm^3
• Polarizability: 26.66545 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.5
• Classification: Rare Genuine Natural Compounds