[(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-en-1-yl)-decahydronaphthalen-1-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

• ChemBase ID: 305761
• Molecular Formular: C29H40O4
• Molecular Mass: 452.6255
• Monoisotopic Mass: 452.29265976
• SMILES: C1C[C@@]([C@H]2[C@](C1)([C@H]([C@@](CC2)(O)C)CCC(=C)C=C)C)(COC(=O)/C=C/c1ccc(cc1)O)C
• Canonical SMILES: C=CC(=C)CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)COC(=O)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C29H40O4/c1-6-21(2)8-14-25-28(4)18-7-17-27(3,24(28)16-19-29(25,5)32)20-33-26(31)15-11-22-9-12-23(30)13-10-22/h6,9-13,15,24-25,30,32H,1-2,7-8,14,16-20H2,3-5H3/b15-11+/t24-,25+,27+,28-,29+/m0/s1
• InChIKey: LXORINFASUBZBQ-JXZRNQGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-en-1-yl)-decahydronaphthalen-1-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: [(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-en-1-yl)-hexahydro-2H-naphthalen-1-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• Synonyms: 8α-Hydroxylabda-13(16),14-dien -19-yl p-hydroxycinnamate

Database IDs

• CAS Number: 117254-98-5

CALCULATED PROPERTIES

• Acid pKa: 9.398658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.675966
• LogD (pH = 7.4): 6.671711
• Log P: 6.67602
• Molar Refractivity: 134.4786 cm^3
• Polarizability: 52.57596 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder