(13R,14R)-14-(acetyloxy)-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,5,7,9-tetraen-13-yl 2-methylbutanoate

• ChemBase ID: 189980
• Molecular Formular: C21H24O7
• Molecular Mass: 388.41106
• Monoisotopic Mass: 388.15220311
• SMILES: c12[C@H]([C@H](C(Oc2ccc2c1oc(=O)cc2)(C)C)OC(=O)C(CC)C)OC(=O)C
• Canonical SMILES: CCC(C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C
• InChI: InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11?,18-,19-/m1/s1
• InChIKey: GVBNSPFBYXGREE-CDDDFZJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (13R,14R)-14-(acetyloxy)-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,5,7,9-tetraen-13-yl 2-methylbutanoate
• IUPAC Traditional name: (13R,14R)-14-(acetyloxy)-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,5,7,9-tetraen-13-yl 2-methylbutanoate

Database IDs

• PubChem SID: 164245890
• PubChem CID: 16397401

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.383739
• LogD (pH = 7.4): 3.383739
• Log P: 3.383739
• Molar Refractivity: 99.6538 cm^3
• Polarizability: 39.329464 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds