(3R,4aR,5S,6S,6aS,10aS,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate

• ChemBase ID: 156011
• Molecular Formular: C22H34O6
• Molecular Mass: 394.50176
• Monoisotopic Mass: 394.23553881
• SMILES: CC(=O)O[C@H]1[C@H]([C@@H]2[C@](CCCC2(C)C)([C@@]2([C@@]1(O[C@@](CC2=O)(C)C=C)C)O)C)O
• Canonical SMILES: C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)CCCC1(C)C)O)O
• InChI: InChI=1S/C22H34O6/c1-8-19(5)12-14(24)22(26)20(6)11-9-10-18(3,4)16(20)15(25)17(27-13(2)23)21(22,7)28-19/h8,15-17,25-26H,1,9-12H2,2-7H3/t15-,16-,17-,19-,20-,21+,22-/m0/s1
• InChIKey: PXYAFNGUEZPJBI-OAUGPMCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4aR,5S,6S,6aS,10aS,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate
• IUPAC Traditional name: (3R,4aR,5S,6S,6aS,10aS,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-hexahydro-2H-naphtho[2,1-b]pyran-5-yl acetate
• Synonyms: 7β-Acetoxy-6β,9α-dihydroxy-8,13-epoxy-labd-14-en-11-one; 1-Deoxyforskolin from Coleus forskohlii; 福司卡林; 福司可林 来源于毛喉鞘蕊花

Database IDs

• CAS Number: 72963-77-0
• MDL Number: MFCD09763710
• PubChem SID: 24893398; 162250149
• PubChem CID: 14219439

CALCULATED PROPERTIES

• Acid pKa: 11.643891
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5869265
• LogD (pH = 7.4): 2.586902
• Log P: 2.5869267
• Molar Refractivity: 102.9526 cm^3
• Polarizability: 41.627754 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C22H34O6