(1S,2S,5S,8S,9R,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,15-dione

• ChemBase ID: 304038
• Molecular Formular: C20H24O5
• Molecular Mass: 344.40156
• Monoisotopic Mass: 344.16237387
• SMILES: C1=CC([C@@H]2[C@@]3(C1=O)[C@H]1[C@]4([C@@]([C@H]2O)(O)OC3)C(=O)C(=C)[C@@H](CC1)C4)(C)C
• Canonical SMILES: C=C1[C@H]2CC[C@@H]3[C@](C1=O)(C2)[C@@]1(O)OC[C@@]23C(=O)C=CC([C@H]2[C@@H]1O)(C)C
• InChI: InChI=1S/C20H24O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h6-7,11-12,14,16,23-24H,1,4-5,8-9H2,2-3H3/t11?,12-,14+,16-,18+,19-,20-/m0/s1
• InChIKey: RTIKCEKESDRWAE-GLNVFTMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,8S,9R,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1^5,^8.0^1,^1^1.0^2,^8]octadec-13-ene-7,15-dione
• IUPAC Traditional name: (1S,2S,5S,8S,9R,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1^5,^8.0^1,^1^1.0^2,^8]octadec-13-ene-7,15-dione
• Synonyms: Rabdosianone I; Eriocalyxin B

Database IDs

• CAS Number: 84745-95-9

CALCULATED PROPERTIES

• Acid pKa: 10.591174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2548132
• LogD (pH = 7.4): 2.2545373
• Log P: 2.2548168
• Molar Refractivity: 90.7098 cm^3
• Polarizability: 35.55555 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 98.5