(1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

• ChemBase ID: 209585
• Molecular Formular: C25H36O4
• Molecular Mass: 400.55094
• Monoisotopic Mass: 400.26135963
• SMILES: [C@@]12([C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(=CC(=O)CC5)CC4)C)CC3)C[C@H]1OC(O2)(C)C)C)C(=O)CC
• Canonical SMILES: CCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CCC1=CC(=O)CC[C@]21C)(C)C
• InChI: InChI=1S/C25H36O4/c1-6-20(27)25-21(28-22(2,3)29-25)14-19-17-8-7-15-13-16(26)9-11-23(15,4)18(17)10-12-24(19,25)5/h13,17-19,21H,6-12,14H2,1-5H3/t17-,18+,19+,21-,23+,24+,25-/m1/s1
• InChIKey: QMWIFRGRMGOLIY-JAWGUTFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-17-en-16-one
• IUPAC Traditional name: (1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-17-en-16-one

Database IDs

• PubChem SID: 164265495
• PubChem CID: 11876384

CALCULATED PROPERTIES

• Acid pKa: 18.206247
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.729236
• LogD (pH = 7.4): 4.729236
• Log P: 4.729236
• Molar Refractivity: 112.3007 cm^3
• Polarizability: 44.419025 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds