(1R,4R,7S,11S,12S)-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 ID: 304710
• Molecular Formular: C30H34O5
• Molecular Mass: 474.58796
• Monoisotopic Mass: 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-LSRGYDJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R,7S,11S,12S)-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 Traditional name: (1R,4R,7S,11S,12S)-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
• Synonyms: Psidial A

Database IDs

• CAS Number: 1207181-35-8

CALCULATED PROPERTIES

• Acid pKa: 6.7232018
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 7.9996276
• LogD (pH = 7.4): 7.2341337
• Log P: 8.024676
• Molar Refractivity: 137.5044 cm^3
• Polarizability: 52.55893 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0