11-[6-hydroxy-3,5-dimethoxy-10-methyl-7-(propan-2-yl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-11-yl]-3,5-dimethoxy-10-methyl-7-(propan-2-yl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-ol

• ChemBase ID: 195079
• Molecular Formular: C34H38O8
• Molecular Mass: 574.66072
• Monoisotopic Mass: 574.25666818
• SMILES: c12c3c(c(c4c5c6c(c(c(c(c6cc4C)C(C)C)O)OC)C(O5)OC)c(cc3c(c(c1OC)O)C(C)C)C)OC2OC
• Canonical SMILES: COC1Oc2c3c1c(OC)c(O)c(c3cc(c2c1c(C)cc2c3c1OC(c3c(c(c2C(C)C)O)OC)OC)C)C(C)C
• InChI: InChI=1S/C34H38O8/c1-13(2)19-17-11-15(5)21(29-23(17)25(33(39-9)41-29)31(37-7)27(19)35)22-16(6)12-18-20(14(3)4)28(36)32(38-8)26-24(18)30(22)42-34(26)40-10/h11-14,33-36H,1-10H3
• InChIKey: REMKSLGVXOIBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[6-hydroxy-3,5-dimethoxy-10-methyl-7-(propan-2-yl)-2-oxatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-11-yl]-3,5-dimethoxy-10-methyl-7-(propan-2-yl)-2-oxatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-6-ol
• IUPAC Traditional name: 11-{6-hydroxy-7-isopropyl-3,5-dimethoxy-10-methyl-2-oxatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-11-yl}-7-isopropyl-3,5-dimethoxy-10-methyl-2-oxatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-6-ol

Database IDs

• PubChem SID: 164250989
• PubChem CID: 3836729

CALCULATED PROPERTIES

• Acid pKa: 9.6925125
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 7.938702
• LogD (pH = 7.4): 7.936533
• Log P: 7.93873
• Molar Refractivity: 161.0446 cm^3
• Polarizability: 65.592026 Å^3
• Polar Surface Area: 95.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds