(1R,2S,4R,5R,8S,9S,12S,13R,14R)-1,5-dihydroxy-13-methyl-14-(prop-1-en-2-yl)-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecan-11-one

• ChemBase ID: 304596
• Molecular Formular: C15H18O6
• Molecular Mass: 294.29982
• Monoisotopic Mass: 294.1103383
• SMILES: [C@@]12([C@@]3([C@@H]4[C@@H]([C@@H]([C@H]1OC[C@]2([C@H]1[C@@H]3O1)O)OC4=O)C(=C)C)O)C
• Canonical SMILES: O=C1O[C@H]2[C@H]([C@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3([C@@]1([C@@H]2OC3)C)O)C(=C)C
• InChI: InChI=1S/C15H18O6/c1-5(2)6-7-12(16)20-8(6)9-13(3)14(17,4-19-9)10-11(21-10)15(7,13)18/h6-11,17-18H,1,4H2,2-3H3/t6-,7+,8-,9+,10+,11-,13-,14+,15-/m0/s1
• InChIKey: IKTUZVAVHCTHSU-BBBSVKPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,5R,8S,9S,12S,13R,14R)-1,5-dihydroxy-13-methyl-14-(prop-1-en-2-yl)-3,7,10-trioxapentacyclo[6.4.1.1^9,^1^2.0^2,^4.0^5,^1^3]tetradecan-11-one
• IUPAC Traditional name: (1R,2S,4R,5R,8S,9S,12S,13R,14R)-1,5-dihydroxy-13-methyl-14-(prop-1-en-2-yl)-3,7,10-trioxapentacyclo[6.4.1.1^9,^1^2.0^2,^4.0^5,^1^3]tetradecan-11-one
• Synonyms: Corianin

Database IDs

• CAS Number: 35481-77-7

CALCULATED PROPERTIES

• Acid pKa: 12.289102
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6623661
• LogD (pH = 7.4): -0.66237164
• Log P: -0.66236603
• Molar Refractivity: 67.4668 cm^3
• Polarizability: 28.007757 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder