(1R,2S,6S,8R)-10-chloro-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.0^{2,6}]dodecan-11-one

• ChemBase ID: 83773
• Molecular Formular: C10H13ClO5
• Molecular Mass: 248.66022
• Monoisotopic Mass: 248.0451512
• SMILES: O1[C@H]2[C@H]3[C@H](OC(O3)(C)C)O[C@@H]2CC(C1=O)Cl
• Canonical SMILES: ClC1C[C@H]2O[C@@H]3[C@H]([C@@H]2OC1=O)OC(O3)(C)C
• InChI: InChI=1S/C10H13ClO5/c1-10(2)15-7-6-5(13-9(7)16-10)3-4(11)8(12)14-6/h4-7,9H,3H2,1-2H3/t4?,5-,6-,7+,9+/m1/s1
• InChIKey: GGTZKAFRUBDNSK-OCKMSHTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6S,8R)-10-chloro-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.0^{2,6}]dodecan-11-one
• IUPAC Traditional name: (1R,2S,6S,8R)-10-chloro-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.0^{2,6}]dodecan-11-one
• Synonyms: 6-chloro-2,2-dimethylperhydro[1,3]dioxolo[4',5':4,5]furo[3,2-b]pyran-5-one

Database IDs

• MDL Number: MFCD00831420
• PubChem SID: 162070890
• PubChem CID: 71299481

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1691827
• LogD (pH = 7.4): 1.1691827
• Log P: 1.1691827
• Molar Refractivity: 52.422 cm^3
• Polarizability: 21.877495 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true