1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione

• ChemBase ID: 130675
• Molecular Formular: C15H18O7
• Molecular Mass: 310.29922
• Monoisotopic Mass: 310.10525292
• SMILES: CC12C3C4C(C(C1(CC1C2(O1)C(=O)O3)O)C(=O)O4)C(C)(C)O
• Canonical SMILES: O=C1OC2C(C1C1(O)CC3C4(C1(C2OC4=O)C)O3)C(O)(C)C
• InChI: InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3
• InChIKey: RYEFFICCPKWYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.1^9,^1^2.0^3,^5.0^5,^1^3]tetradecane-6,11-dione
• IUPAC Traditional name: 1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.1^9,^1^2.0^3,^5.0^5,^1^3]tetradecane-6,11-dione
• Synonyms: Picrotin; 苦亭

Database IDs

• CAS Number: 21416-53-5
• MDL Number: MFCD00148946
• PubChem SID: 24898824; 162224953
• PubChem CID: 4815

CALCULATED PROPERTIES

• Acid pKa: 13.596322
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0787522
• LogD (pH = 7.4): -1.0787524
• Log P: -1.0787522
• Molar Refractivity: 68.2899 cm^3
• Polarizability: 28.414474 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TJ8800000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: analytical standard

DETAILS

Sigma Aldrich - P7143

Other Notes
苦毒的无毒组分