2-[(2-hydroxyethyl)(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)amino]ethan-1-ol

• ChemBase ID: 186647
• Molecular Formular: C22H31NO4
• Molecular Mass: 373.48584
• Monoisotopic Mass: 373.22530848
• SMILES: C12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#CCN(CCO)CCO)C
• Canonical SMILES: OCCN(CC#CC1(C)CCC2C(O1)c1ccccc1OC2(C)C)CCO
• InChI: InChI=1S/C22H31NO4/c1-21(2)18-9-11-22(3,10-6-12-23(13-15-24)14-16-25)27-20(18)17-7-4-5-8-19(17)26-21/h4-5,7-8,18,20,24-25H,9,11-16H2,1-3H3
• InChIKey: UTGGCPQMMNZKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-hydroxyethyl)(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)amino]ethanol

Database IDs

• PubChem SID: 164242557
• PubChem CID: 3407900

CALCULATED PROPERTIES

• Acid pKa: 15.290356
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.09253347
• LogD (pH = 7.4): 1.7873477
• Log P: 2.2396924
• Molar Refractivity: 106.4732 cm^3
• Polarizability: 41.366287 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds