(3aR,5R,6S,7aR)-5-(iodomethyl)-2,2,3',3'-tetramethyl-tetrahydro-2H-spiro[[1,3]dioxolo[4,5-b]pyran-6,2'-oxirane]

• ChemBase ID: 83774
• Molecular Formular: C12H19IO4
• Molecular Mass: 354.18133
• Monoisotopic Mass: 354.03280709
• SMILES: O1[C@@]2(C1(C)C)C[C@H]1OC(C)(C)O[C@H]1O[C@H]2CI
• Canonical SMILES: IC[C@@H]1O[C@@H]2OC(O[C@@H]2C[C@@]21OC2(C)C)(C)C
• InChI: InChI=1S/C12H19IO4/c1-10(2)12(17-10)5-7-9(14-8(12)6-13)16-11(3,4)15-7/h7-9H,5-6H2,1-4H3/t7-,8+,9-,12+/m1/s1
• InChIKey: BNDNCGMZYXPWLT-SREGZZRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aR)-5-(iodomethyl)-2,2,3',3'-tetramethyl-tetrahydro-2H-spiro[[1,3]dioxolo[4,5-b]pyran-6,2'-oxirane]
• IUPAC Traditional name: (3aR,5R,6S,7aR)-5-(iodomethyl)-2,2,3',3'-tetramethyl-tetrahydrospiro[[1,3]dioxolo[4,5-b]pyran-6,2'-oxirane]
• Synonyms: 5-Iodomethyl-2,2,3',3'-tetramethyl-(3aR,5,5,7aR)-sprio[perhydro[1,3]dioxolo[4,5-b]pyran-6,2'-perhydrooxirene]

Database IDs

• MDL Number: MFCD08445521
• PubChem SID: 162070891
• PubChem CID: 44717124

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3671594
• LogD (pH = 7.4): 2.3671594
• Log P: 2.3671594
• Molar Refractivity: 70.1993 cm^3
• Polarizability: 28.604841 Å^3
• Polar Surface Area: 40.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true