2,2-dimethyl-5-[(1r,3r,5r,7r)-adamantan-2-ylidene]-1,3-dioxane-4,6-dione

• ChemBase ID: 149930
• Molecular Formular: C16H20O4
• Molecular Mass: 276.3276
• Monoisotopic Mass: 276.13615912
• SMILES: CC1(OC(=O)C(=C2[C@H]3C[C@H]4C[C@@H]2C[C@H](C3)C4)C(=O)O1)C
• Canonical SMILES: O=C1OC(C)(C)OC(=O)C1=C1[C@@H]2C[C@@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C16H20O4/c1-16(2)19-14(17)13(15(18)20-16)12-10-4-8-3-9(6-10)7-11(12)5-8/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11+
• InChIKey: SIYYOHROEIZBBC-DTIDVZRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-[(1r,3r,5r,7r)-adamantan-2-ylidene]-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 2,2-dimethyl-5-[(1r,3r,5r,7r)-adamantan-2-ylidene]-1,3-dioxane-4,6-dione
• Synonyms: 5-(2-Adamantylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione; 5-(2-金刚烷基)-2,2-二甲基-1,3-二氧六环-4,6-二酮

Database IDs

• CAS Number: 51757-47-2
• MDL Number: MFCD00167792
• PubChem SID: 162244092; 24861189
• PubChem CID: 726475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0154178
• LogD (pH = 7.4): 3.0154178
• Log P: 3.0154178
• Molar Refractivity: 72.1548 cm^3
• Polarizability: 28.60354 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-208 °C(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C16H20O4

DETAILS

Sigma Aldrich - 343692

Packaging
5 g in glass bottle