(1R,9S,12S)-9,11-dimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2(7),3,5-triene

• ChemBase ID: 185456
• Molecular Formular: C16H20O2
• Molecular Mass: 244.3288
• Monoisotopic Mass: 244.14632988
• SMILES: [C@@]12(C3[C@@H](c4c(O1)cccc4)OC[C@@H](C3)C(C2)C)C
• Canonical SMILES: CC1C[C@]2(C)Oc3ccccc3[C@@H]3C2C[C@@H]1CO3
• InChI: InChI=1S/C16H20O2/c1-10-8-16(2)13-7-11(10)9-17-15(13)12-5-3-4-6-14(12)18-16/h3-6,10-11,13,15H,7-9H2,1-2H3/t10?,11-,13?,15+,16+/m1/s1
• InChIKey: VNZLCOOICNIDQE-ODDNMEKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S,12S)-9,11-dimethyl-8,15-dioxatetracyclo[10.2.2.0^2,^7.0^9,^1^4]hexadeca-2(7),3,5-triene
• IUPAC Traditional name: (1R,9S,12S)-9,11-dimethyl-8,15-dioxatetracyclo[10.2.2.0^2,^7.0^9,^1^4]hexadeca-2(7),3,5-triene

Database IDs

• PubChem SID: 164241366
• PubChem CID: 16396298

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.053284
• LogD (pH = 7.4): 3.053284
• Log P: 3.053284
• Molar Refractivity: 70.1387 cm^3
• Polarizability: 27.921173 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Rare Derivatives of Natural Compounds