2-{[(2R,5S,10S,14S,15S)-2,15-dimethyl-14-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]oxy}oxane

• ChemBase ID: 202927
• Molecular Formular: C28H44O4
• Molecular Mass: 444.64656
• Monoisotopic Mass: 444.32395989
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@@H](OC3OCCCC3)CC4)C)CC2)CC[C@@H]1C1(OCCO1)C)C
• Canonical SMILES: CC1(OCCO1)[C@H]1CCC2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC1CCCCO1
• InChI: InChI=1S/C28H44O4/c1-26-13-11-20(32-25-6-4-5-15-29-25)18-19(26)7-8-21-22-9-10-24(28(3)30-16-17-31-28)27(22,2)14-12-23(21)26/h7,20-25H,4-6,8-18H2,1-3H3/t20-,21-,22?,23?,24-,25?,26-,27-/m0/s1
• InChIKey: DNWMPSZEZKPTQK-GPLVRNHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2R,5S,10S,14S,15S)-2,15-dimethyl-14-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy}oxane
• IUPAC Traditional name: 2-{[(2R,5S,10S,14S,15S)-2,15-dimethyl-14-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy}oxane

Database IDs

• PubChem SID: 164258837
• PubChem CID: 16400441

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3851924
• LogD (pH = 7.4): 5.3851924
• Log P: 5.3851924
• Molar Refractivity: 126.791 cm^3
• Polarizability: 50.45224 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds