(1R,4S,4aR,6R,8aS)-6-(hydroxymethyl)-1-methyl-4-(propan-2-yl)-decahydronaphthalene-1,4a,6-triol

• ChemBase ID: 305367
• Molecular Formular: C15H28O4
• Molecular Mass: 272.38042
• Monoisotopic Mass: 272.19875938
• SMILES: C1[C@@](C[C@@]2([C@@H](C1)[C@@](CC[C@H]2C(C)C)(O)C)O)(CO)O
• Canonical SMILES: OC[C@@]1(O)CC[C@@H]2[C@](C1)(O)[C@@H](CC[C@@]2(C)O)C(C)C
• InChI: InChI=1S/C15H28O4/c1-10(2)11-4-6-13(3,17)12-5-7-14(18,9-16)8-15(11,12)19/h10-12,16-19H,4-9H2,1-3H3/t11-,12-,13+,14+,15+/m0/s1
• InChIKey: LXRWMSLNYLZMBY-VQJWOFKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,4aR,6R,8aS)-6-(hydroxymethyl)-1-methyl-4-(propan-2-yl)-decahydronaphthalene-1,4a,6-triol
• IUPAC Traditional name: (1R,4S,4aR,6R,8aS)-6-(hydroxymethyl)-4-isopropyl-1-methyl-hexahydro-2H-naphthalene-1,4a,6-triol
• Synonyms: NPD-N

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 13.604778
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.23573774
• LogD (pH = 7.4): 0.23573747
• Log P: 0.23573774
• Molar Refractivity: 73.346 cm^3
• Polarizability: 29.396608 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.