(1'''S,8S)-trispiro[tricyclo[6.3.2.02,7]tridecane-12,2':5',5''-bis([1,3]dioxane)-2'',13'''-tricyclo[7.3.1.02,7]tridecane]-2(7),2'''(7''')-diene

• ChemBase ID: 209897
• Molecular Formular: C31H44O4
• Molecular Mass: 480.67866
• Monoisotopic Mass: 480.32395989
• SMILES: C12([C@@H]3C4=C(CC2CCC3)CCCC4)OCC2(CO1)COC1(C3C4=C([C@H](C1)CCC3)CCCC4)OC2
• Canonical SMILES: C1CCC2=C(C1)CC1C3([C@H]2CCC1)OCC1(CO3)COC2(OC1)C[C@@H]1CCCC2C2=C1CCCC2
• InChI: InChI=1S/C31H44O4/c1-2-11-25-21(7-1)15-23-9-6-14-28(25)31(23)34-19-29(20-35-31)17-32-30(33-18-29)16-22-8-5-13-27(30)26-12-4-3-10-24(22)26/h22-23,27-28H,1-20H2/t22-,23?,27?,28-,29?,30?,31?/m0/s1
• InChIKey: ZRGAOEAHPRYJQM-PAGSOSGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'''S,8S)-trispiro[tricyclo[6.3.2.0^2,^7]tridecane-12,2':5',5''-bis([1,3]dioxane)-2'',13'''-tricyclo[7.3.1.0^2,^7]tridecane]-2(7),2'''(7''')-diene
• IUPAC Traditional name: (1'''S,8S)-trispiro[tricyclo[6.3.2.0^2,^7]tridecane-12,2':5',5''-bis([1,3]dioxane)-2'',13'''-tricyclo[7.3.1.0^2,^7]tridecane]-2(7),2'''(7''')-diene

Database IDs

• PubChem SID: 164265807
• PubChem CID: 16403016

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.9625406
• LogD (pH = 7.4): 5.9625406
• Log P: 5.9625406
• Molar Refractivity: 137.1707 cm^3
• Polarizability: 54.278778 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds