4-[5-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-11-en-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 220931
• Molecular Formular: C23H32O4
• Molecular Mass: 372.49778
• Monoisotopic Mass: 372.2300595
• SMILES: C12=CCC(C1(CCC1C3(C(CCC21)CC(CC3)O)CO)C)C1=CC(=O)OC1
• Canonical SMILES: OCC12CCC(CC1CCC1C2CCC2(C1=CCC2C1=CC(=O)OC1)C)O
• InChI: InChI=1S/C23H32O4/c1-22-8-7-20-17(3-2-15-11-16(25)6-9-23(15,20)13-24)19(22)5-4-18(22)14-10-21(26)27-12-14/h5,10,15-18,20,24-25H,2-4,6-9,11-13H2,1H3
• InChIKey: NPHZDPBQJSJRHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-11-en-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[5-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-11-en-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164276841
• PubChem CID: 42648700

CALCULATED PROPERTIES

• Acid pKa: 7.122814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4521325
• LogD (pH = 7.4): 2.0019212
• Log P: 2.46235
• Molar Refractivity: 104.8142 cm^3
• Polarizability: 40.969826 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds