5,13,21-trimethyl-8,16,24-tris(propan-2-yl)-2,10,18-trioxatetracyclo[18.4.0.04,9.012,17]tetracosa-1(20),4,6,8,12(17),13,15,21,23-nonaene-3,11,19-trione

• ChemBase ID: 132764
• Molecular Formular: C33H36O6
• Molecular Mass: 528.63534
• Monoisotopic Mass: 528.25118887
• SMILES: Cc1ccc(c2c1C(=O)Oc1c(ccc(c1C(=O)Oc1c(ccc(c1C(=O)O2)C)C(C)C)C)C(C)C)C(C)C
• Canonical SMILES: CC(c1ccc(c2c1OC(=O)c1c(C)ccc(c1OC(=O)c1c(OC2=O)c(ccc1C)C(C)C)C(C)C)C)C
• InChI: InChI=1S/C33H36O6/c1-16(2)22-13-10-19(7)25-28(22)37-32(35)26-20(8)11-14-23(17(3)4)29(26)39-33(36)27-21(9)12-15-24(18(5)6)30(27)38-31(25)34/h10-18H,1-9H3
• InChIKey: ZIKHLMVJGCYVAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,13,21-trimethyl-8,16,24-tris(propan-2-yl)-2,10,18-trioxatetracyclo[18.4.0.0^4,^9.0^1^2,^1^7]tetracosa-1(20),4,6,8,12(17),13,15,21,23-nonaene-3,11,19-trione; 5,13,21-trimethyl-8,16,24-tris(propan-2-yl)-2,10,18-trioxatetracyclo[18.4.0.0^4,^9.0^1^2,^1^7]tetracosa-1(20),4,6,8,12,14,16,21,23-nonaene-3,11,19-trione
• IUPAC Traditional name: 8,16,24-triisopropyl-5,13,21-trimethyl-2,10,18-trioxatetracyclo[18.4.0.0^4,^9.0^1^2,^1^7]tetracosa-1(20),4,6,8,12(17),13,15,21,23-nonaene-3,11,19-trione; 8,16,24-triisopropyl-5,13,21-trimethyl-2,10,18-trioxatetracyclo[18.4.0.0^4,^9.0^1^2,^1^7]tetracosa-1(20),4,6,8,12,14,16,21,23-nonaene-3,11,19-trione
• Synonyms: Tri-O-thymotide; Cyclic trilactone of o-thymotic acid; 邻麝香草酸的环三内酯

Database IDs

• CAS Number: 4399-52-4
• MDL Number: MFCD00075324
• PubChem SID: 162227041
• PubChem CID: 1800513

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.659597
• LogD (pH = 7.4): 9.659597
• Log P: 9.659597
• Molar Refractivity: 153.1047 cm^3
• Polarizability: 58.09741 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 219-221 °C(lit.)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C33H36O6
• Classification: Rare Derivatives of Natural Compounds

DETAILS

Sigma Aldrich - T4905

Biochem/physiol Actions
作为主体物质用于形成包合物（包括络合物）。
Linkage
百里酸（3-异丙基水杨酸）的环三内酯。