(13R)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-13,14-diol

• ChemBase ID: 131024
• Molecular Formular: C19H26O3
• Molecular Mass: 302.40794
• Monoisotopic Mass: 302.18819469
• SMILES: CC12CCC3c4ccc(cc4CCC3C1C[C@H](C2O)O)OC
• Canonical SMILES: COc1ccc2c(c1)CCC1C2CCC2(C1C[C@H](C2O)O)C
• InChI: InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14?,15?,16?,17-,18?,19?/m1/s1
• InChIKey: UHQGCIIQUZBJAE-JZJKZLICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (13R)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-13,14-diol
• IUPAC Traditional name: (13R)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-13,14-diol
• Synonyms: 1,3,5(10)-Estratriene-3,16α,17β-triol 3-methyl ether; 3,16α,17β-Trihydroxy-1,3,5(10)-estratriene 3-methyl ether; β-Estriol 3-methyl ether

Database IDs

• CAS Number: 1474-53-9
• MDL Number: MFCD00046284
• PubChem SID: 162225302
• PubChem CID: 6710621

CALCULATED PROPERTIES

• Acid pKa: 13.623882
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8164918
• LogD (pH = 7.4): 2.8164916
• Log P: 2.8164918
• Molar Refractivity: 85.7485 cm^3
• Polarizability: 33.838634 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: KG7540000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges