(1S,2S,7R,10R,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase ID: 127751
• Molecular Formular: C21H32O3
• Molecular Mass: 332.47698
• Monoisotopic Mass: 332.23514488
• SMILES: O=C1C[C@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)CO)CC[C@@H]34)[C@@]2(C)CC1
• Canonical SMILES: OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2
• InChI: InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,20+,21+/m1/s1
• InChIKey: USPYDUPOCUYHQL-VEVMSBRDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,7R,10R,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC Traditional name: hydroxydione
• Synonyms: Hydroxydione

Database IDs

• CAS Number: 303-01-5
• PubChem SID: 162222069
• PubChem CID: 257630
• Chemspider ID: 226020
• Wikipedia Title: Hydroxydione

CALCULATED PROPERTIES

• Acid pKa: 13.864726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3771906
• LogD (pH = 7.4): 3.3771906
• Log P: 3.3771906
• Molar Refractivity: 93.5808 cm^3
• Polarizability: 37.255684 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true