(2''R,15''S)-2'',15''-dimethyldispiro[bis([1,4]dioxolane)-2,2':3',14''-[6]oxatetracyclo[8.7.0.02,7.011,15]heptadecan]-7''-ene-5'',17''-dione

• ChemBase ID: 191699
• Molecular Formular: C22H28O7
• Molecular Mass: 404.45352
• Monoisotopic Mass: 404.18350324
• SMILES: [C@]12(C3(C4(OCO3)OCOC4)CCC1C1C([C@@]3(C(=CC1)OC(=O)CC3)C)C(=O)C2)C
• Canonical SMILES: O=C1CC[C@]2(C(=CCC3C2C(=O)C[C@]2(C3CCC32OCOC23OCOC2)C)O1)C
• InChI: InChI=1S/C22H28O7/c1-19-7-6-17(24)29-16(19)4-3-13-14-5-8-21(20(14,2)9-15(23)18(13)19)22(28-12-26-21)10-25-11-27-22/h4,13-14,18H,3,5-12H2,1-2H3/t13?,14?,18?,19-,20-,21?,22?/m0/s1
• InChIKey: FHTMINSWFXHFIA-VRDKSLQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2''R,15''S)-2'',15''-dimethyldispiro[bis([1,4]dioxolane)-2,2':3',14''-[6]oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7''-ene-5'',17''-dione
• IUPAC Traditional name: (2''R,15''S)-2'',15''-dimethyldispiro[bis([1,4]dioxolane)-2,2':3',14''-[6]oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7''-ene-5'',17''-dione

Database IDs

• PubChem SID: 164247609
• PubChem CID: 16397713

CALCULATED PROPERTIES

• Acid pKa: 18.716503
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.488399
• LogD (pH = 7.4): 2.488399
• Log P: 2.488399
• Molar Refractivity: 100.3622 cm^3
• Polarizability: 40.34881 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds