(1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl 3-methylbut-2-enoate

• ChemBase ID: 157561
• Molecular Formular: C32H42O8
• Molecular Mass: 554.67108
• Monoisotopic Mass: 554.2879683
• SMILES: CC1=C2[C@@H](CC1c1ccoc1)O[C@H]1[C@@]2([C@@H]([C@@]2([C@H]3[C@H]1OC[C@@]3([C@@H](CC2OC(=O)C=C(C)C)O)C)C)CC(=O)OC)C
• Canonical SMILES: COC(=O)C[C@@H]1[C@@]2(C)C(OC(=O)C=C(C)C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)C(C[C@H]1O2)c1ccoc1)OC3)C)O
• InChI: InChI=1S/C32H42O8/c1-16(2)10-25(35)40-23-13-22(33)30(4)15-38-27-28(30)31(23,5)21(12-24(34)36-7)32(6)26-17(3)19(18-8-9-37-14-18)11-20(26)39-29(27)32/h8-10,14,19-23,27-29,33H,11-13,15H2,1-7H3/t19?,20-,21-,22-,23?,27-,28+,29-,30-,31+,32-/m1/s1
• InChIKey: BGHFPZJLGAYVQC-IUMIIWIWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0^2,^9.0^4,^8.0^1^5,^1^8]octadec-7-en-12-yl 3-methylbut-2-enoate
• IUPAC Traditional name: (1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0^2,^9.0^4,^8.0^1^5,^1^8]octadec-7-en-12-yl 3-methylbut-2-enoate
• Synonyms: 2′,3′-Dehydrosalannol

Database IDs

• PubChem SID: 162251698
• PubChem CID: 71312543

CALCULATED PROPERTIES

• Acid pKa: 14.54099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3645267
• LogD (pH = 7.4): 3.3645265
• Log P: 3.3645267
• Molar Refractivity: 146.8601 cm^3
• Polarizability: 58.209156 Å^3
• Polar Surface Area: 104.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥90.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C32H42O8