1-[(3R,3aS,5S,6S,7aR)-3a,6-dihydroxy-7a-methyl-3-(propan-2-yl)-octahydro-1H-inden-5-yl]ethan-1-one

• ChemBase ID: 149580
• Molecular Formular: C15H26O3
• Molecular Mass: 254.36514
• Monoisotopic Mass: 254.18819469
• SMILES: CC(C)[C@H]1CC[C@]2([C@@]1(C[C@@H]([C@H](C2)O)C(=O)C)O)C
• Canonical SMILES: CC([C@H]1CC[C@]2([C@]1(O)C[C@H](C(=O)C)[C@H](C2)O)C)C
• InChI: InChI=1S/C15H26O3/c1-9(2)12-5-6-14(4)8-13(17)11(10(3)16)7-15(12,14)18/h9,11-13,17-18H,5-8H2,1-4H3/t11-,12-,13+,14-,15+/m1/s1
• InChIKey: JBUVDZNSKXFWKY-QMIVOQANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,3aS,5S,6S,7aR)-3a,6-dihydroxy-7a-methyl-3-(propan-2-yl)-octahydro-1H-inden-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[(3R,3aS,5S,6S,7aR)-3a,6-dihydroxy-3-isopropyl-7a-methyl-hexahydro-1H-inden-5-yl]ethanone
• Synonyms: 7-Acetyl-5,8-dihydroxy-4-isopropyl-1-methylbicyclo[4.3.0]nonane; 7-乙酰基-5,8-二羟基-4-异丙基-1-甲基双环[4.3.0]壬烷

Database IDs

• CAS Number: 457949-49-4
• PubChem SID: 24878550; 162243743
• PubChem CID: 11107901

CALCULATED PROPERTIES

• Acid pKa: 14.031654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7811599
• LogD (pH = 7.4): 1.7811598
• Log P: 1.7811599
• Molar Refractivity: 70.4329 cm^3
• Polarizability: 28.213366 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50 °C(lit.)
• Optical Rotation: [α]20/D +9°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H26O3

DETAILS

Sigma Aldrich - 541699

Packaging
100 mg in glass bottle