3-[(1R,2S,4R,8S,9S,12S,13R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-3-oxopropanal

• ChemBase ID: 209031
• Molecular Formular: C25H36O5
• Molecular Mass: 416.55034
• Monoisotopic Mass: 416.25627425
• SMILES: [C@@]12([C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(=CC4)CC(CC5)O)C)CC3)C[C@H]1OC(O2)(C)C)C)C(=O)CC=O
• Canonical SMILES: O=CCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CC=C1[C@]2(C)CCC(C1)O)(C)C
• InChI: InChI=1S/C25H36O5/c1-22(2)29-21-14-19-17-6-5-15-13-16(27)7-10-23(15,3)18(17)8-11-24(19,4)25(21,30-22)20(28)9-12-26/h5,12,16-19,21,27H,6-11,13-14H2,1-4H3/t16?,17-,18+,19+,21-,23+,24+,25-/m1/s1
• InChIKey: YZBGWFSBZCVQPL-HQWBIVLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,2S,4R,8S,9S,12S,13R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-18-en-8-yl]-3-oxopropanal
• IUPAC Traditional name: 3-[(1R,2S,4R,8S,9S,12S,13R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-18-en-8-yl]-3-oxopropanal

Database IDs

• PubChem SID: 164264941
• PubChem CID: 16402562

CALCULATED PROPERTIES

• Acid pKa: 7.2108808
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1867023
• LogD (pH = 7.4): 2.789702
• Log P: 3.1950665
• Molar Refractivity: 114.1439 cm^3
• Polarizability: 45.051403 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds