(1R,4S,8S,9R,10R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

• ChemBase ID: 119574
• Molecular Formular: C20H28O4
• Molecular Mass: 332.43392
• Monoisotopic Mass: 332.19875938
• SMILES: [C@@]12(C3[C@@](C(=O)O[C@@H]3C[C@H]([C@@]1(CCc1cocc1)O)C)(CCC2)C)C
• Canonical SMILES: C[C@@H]1C[C@H]2OC(=O)[C@@]3(C2[C@]([C@@]1(O)CCc1cocc1)(C)CCC3)C
• InChI: InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16?,18+,19+,20-/m1/s1
• InChIKey: HQLLRHCTVDVUJB-CYCSPDOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,8S,9R,10R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0^4,^1^2]dodecan-3-one
• IUPAC Traditional name: (1R,4S,8S,9R,10R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0^4,^1^2]dodecan-3-one
• Synonyms: (2aS,5aS,6R,7R,8aR)-6-(2-(furan-3-yl)ethyl)-6-hydroxy-2a,5a,7-trimethyldecahydro-2H-naphtho[1,8-bc]furan-2-one

Database IDs

• PubChem SID: 162107985
• PubChem CID: 16394591

CALCULATED PROPERTIES

• Acid pKa: 14.171482
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.757253
• LogD (pH = 7.4): 3.7572527
• Log P: 3.757253
• Molar Refractivity: 89.778 cm^3
• Polarizability: 35.788967 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds