7-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-hydroxy-4,7-dihydro-3H-1,2-dioxepine-5-carbaldehyde

• ChemBase ID: 304637
• Molecular Formular: C20H30O4
• Molecular Mass: 334.4498
• Monoisotopic Mass: 334.21440944
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)C1OOC(CC(=C1)C=O)O)C)(C)C
• Canonical SMILES: O=CC1=CC(OOC(C1)O)[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C
• InChI: InChI=1S/C20H30O4/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)24-23-15/h10,12,15-18,22H,1,5-9,11H2,2-4H3/t15?,16-,17?,18+,20-/m0/s1
• InChIKey: FTQNGEYQJGYGFY-BRMFVYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-hydroxy-4,7-dihydro-3H-1,2-dioxepine-5-carbaldehyde
• IUPAC Traditional name: 3-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-7-hydroxy-6,7-dihydro-3H-1,2-dioxepine-5-carbaldehyde
• Synonyms: Coronarin B

Database IDs

• CAS Number: 119188-38-4

CALCULATED PROPERTIES

• Acid pKa: 11.548394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6365693
• LogD (pH = 7.4): 3.636539
• Log P: 3.6365697
• Molar Refractivity: 93.1496 cm^3
• Polarizability: 36.973896 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.0