(2R)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol

• ChemBase ID: 119199
• Molecular Formular: C29H50O2
• Molecular Mass: 430.7061
• Monoisotopic Mass: 430.38108084
• SMILES: c12c(c(c(c(c1C)C)O)C)CC[C@](O2)(CCC[C@H](CCC[C@H](CCCC(C)C)C)C)C
• Canonical SMILES: C[C@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@H](CCCC(C)C)C
• InChI: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29+/m0/s1
• InChIKey: GVJHHUAWPYXKBD-IHMCZWCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol
• IUPAC Traditional name: (2R)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-1-benzopyran-6-ol
• Synonyms: (R)-2,5,7,8-tetramethyl-2-((4S,8S)-4,8,12-trimethyltridecyl)chroman-6-ol

Database IDs

• PubChem SID: 162107790
• PubChem CID: 6560141

CALCULATED PROPERTIES

• Acid pKa: 10.802178
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 10.507715
• LogD (pH = 7.4): 10.507546
• Log P: 10.507717
• Molar Refractivity: 135.3741 cm^3
• Polarizability: 52.98319 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds