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

• ChemBase ID: 129418
• Molecular Formular: C20H36O2
• Molecular Mass: 308.49864
• Monoisotopic Mass: 308.27153039
• SMILES: CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2CCC(O)(C)C=C
• Canonical SMILES: C=CC(CC[C@H]1[C@](C)(O)CC[C@@H]2[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+/m0/s1
• InChIKey: XVULBTBTFGYVRC-HHUCQEJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol
• IUPAC Traditional name: sclareol
• Synonyms: Labd-14-ene-8,13-diol; Sclareol; (1R,2R,8aS)-Decahydro-1-(3-hydroxy-3-methyl-4-pentenyl)-2,5,5,8a-tetramethyl-2-naphthol; Sclareol; (1R,2R,8aS)-十氢-1-(3-羟基-3-甲基-4-戊烯基)-2,5,5,8a-四甲基-2-萘醇; 香紫苏醇

Database IDs

• CAS Number: 515-03-7
• EC Number: 208-194-0
• MDL Number: MFCD00869558
• Beilstein Number: 2054148
• PubChem SID: 162223712; 24861955
• PubChem CID: 163263
• Wikipedia Title: Sclareol

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

Physical Property

• Melting Point: 95-100 °C(lit.); 98-103 °C
• Boiling Point: 218-220 °C/19 mmHg(lit.)
• Optical Rotation: [α]25/D -13°, c = 4 in carbon tetrachloride

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C20H36O2

DETAILS

Sigma Aldrich - 357995

Packaging
1 g in glass bottle