(1S,3R,5S,6R,8R,11R,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione

• ChemBase ID: 304825
• Molecular Formular: C19H20O6
• Molecular Mass: 344.3585
• Monoisotopic Mass: 344.12598836
• SMILES: [C@H]12C[C@H]([C@@H]3[C@@H](C1)[C@]1([C@]4(C[C@@H]3OC4=O)O[C@H](C1)c1cocc1)C)C(=O)O2
• Canonical SMILES: O=C1O[C@H]2C[C@@H]1[C@H]1[C@H]3OC(=O)[C@]4(C3)[C@@]([C@@H]1C2)(C)C[C@@H](O4)c1cocc1
• InChI: InChI=1S/C19H20O6/c1-18-6-13(9-2-3-22-8-9)25-19(18)7-14(24-17(19)21)15-11-4-10(5-12(15)18)23-16(11)20/h2-3,8,10-15H,4-7H2,1H3/t10?,11?,12-,13-,14?,15-,18+,19-/m1/s1
• InChIKey: QEANLIISUSNNDX-JCVKWELPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,5S,6R,8R,11R,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.1^8,^1^1.0^1,^5.0^6,^1^2]heptadecane-10,15-dione
• IUPAC Traditional name: (1S,3R,5S,6R,8R,11R,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.1^8,^1^1.0^1,^5.0^6,^1^2]heptadecane-10,15-dione
• Synonyms: Diosbulbin B

Database IDs

• CAS Number: 20086-06-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.606736
• LogD (pH = 7.4): 1.606736
• Log P: 1.606736
• Molar Refractivity: 83.0563 cm^3
• Polarizability: 33.50582 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder