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编号: 195079
• 分子式: C34H38O8
• 平均质量: 574.66072
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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

登记号

• PubChem SID: 164250989
• PubChem CID: 3836729

理论计算性质

• Acid pKa: 9.6925125
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 7.938702
• LogD (pH = 7.4): 7.936533
• Log P: 7.93873
• 摩尔折射率: 161.0446 cm^3
• 极化性: 65.592026 Å^3
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds