(1R,4R,7S,11S,12R)-14,16-dihydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadeca-13(18),14,16-triene-15,17-dicarbaldehyde

• ChemBase编号: 304722
• 分子式: C30H34O5
• 平均质量: 474.58796
• 单一同位素质量: 474.24062419
• SMILES: [C@@H]12[C@](Oc3c([C@H]1c1ccccc1)c(c(c(c3C=O)O)C=O)O)(CC[C@@H]1[C@@H](C(=C)CC2)CC1(C)C)C
• Canonical SMILES: O=Cc1c2O[C@]3(C)CC[C@@H]4[C@@H](C(=C)CC[C@H]3[C@@H](c2c(c(c1O)C=O)O)c1ccccc1)CC4(C)C
• InChI: InChI=1S/C30H34O5/c1-17-10-11-23-24(18-8-6-5-7-9-18)25-27(34)20(15-31)26(33)21(16-32)28(25)35-30(23,4)13-12-22-19(17)14-29(22,2)3/h5-9,15-16,19,22-24,33-34H,1,10-14H2,2-4H3/t19-,22-,23+,24+,30-/m1/s1
• InChIKey: NSFVENNIBGTQJE-XRXODSDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4R,7S,11S,12R)-14,16-dihydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.0^4,^7.0^1^3,^1^8]nonadeca-13(18),14,16-triene-15,17-dicarbaldehyde
• IUPAC传统名: (1R,4R,7S,11S,12R)-14,16-dihydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.0^4,^7.0^1^3,^1^8]nonadeca-13(18),14,16-triene-15,17-dicarbaldehyde
• 别名: Guajadial

登记号

• CAS号: 959860-49-2

理论计算性质

• Acid pKa: 6.7232018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 7.9996276
• LogD (pH = 7.4): 7.2341337
• Log P: 8.024676
• 摩尔折射率: 137.5044 cm^3
• 极化性: 52.55893 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder