(1R,2R,8aS)-1-(3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol

• ChemBase ID: 72979
• Molecular Formular: C20H36O2
• Molecular Mass: 308.49864
• Monoisotopic Mass: 308.27153039
• SMILES: C1[C@@]([C@@H]([C@@]2(C(C1)C(CCC2)(C)C)C)CCC(C)(C=C)O)(C)O
• Canonical SMILES: C=CC(CC[C@H]1[C@](C)(O)CCC2[C@]1(C)CCCC2(C)C)(O)C
• InChI: InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15?,16-,18?,19+,20-/m1/s1
• InChIKey: XVULBTBTFGYVRC-ANXRZQSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,8aS)-1-(3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol
• IUPAC Traditional name: (1R,2R,8aS)-1-(3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-2-ol
• Synonyms: Sclareol

Database IDs

• CAS Number: 515-03-7
• PubChem SID: 162037899
• PubChem CID: 16394480

CALCULATED PROPERTIES

• Acid pKa: 18.25447
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.336858
• LogD (pH = 7.4): 4.3368583
• Log P: 4.3368583
• Molar Refractivity: 92.9829 cm^3
• Polarizability: 37.120052 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S2354

Research Area: Cancer
Biological Activity:
 Sclareol is a fragrant chemical compound found in clary sage (Salvia sclarea), from which it derives its name. It is classified as a bicyclic diterpene alcohol. Sclareol is used as a fragrance in cosmetics and perfumes and as flavoring in food. Sclareol and other similar substances may be prepared from sclareolide.Sclareol is also able to kill human leukemic cells and colon cancer cells by apoptosis. [1]

REFERENCES

• http://en.wikipedia.org/wiki/Sclareol