(1R,2R,7R,11R)-3,5,8,10,13,15-hexaoxatricyclo[9.4.0.02,7]pentadecane

• ChemBase ID: 137791
• Molecular Formular: C9H14O6
• Molecular Mass: 218.20386
• Monoisotopic Mass: 218.07903817
• SMILES: C1[C@@H]2[C@H]([C@H]3[C@@H](COCO3)OCO2)OCO1
• Canonical SMILES: C1OC[C@@H]2[C@@H](O1)[C@@H]1OCOC[C@H]1OCO2
• InChI: InChI=1S/C9H14O6/c1-6-8(14-3-10-1)9-7(13-5-12-6)2-11-4-15-9/h6-9H,1-5H2/t6-,7-,8-,9-/m1/s1
• InChIKey: QQQVHHWRMWBKNS-FNCVBFRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,7R,11R)-3,5,8,10,13,15-hexaoxatricyclo[9.4.0.0^2,^7]pentadecane
• IUPAC Traditional name: (1R,2R,7R,11R)-3,5,8,10,13,15-hexaoxatricyclo[9.4.0.0^2,^7]pentadecane
• Synonyms: 1,3:2,5:4,6-Tri-O-methylene-D-mannitol; 1,3:2,5:4,6-三-O-亚甲基-D-甘露醇

Database IDs

• CAS Number: 5434-31-1
• EC Number: 226-600-4
• PubChem SID: 162232052; 24869757
• PubChem CID: 2733603

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.05553183
• LogD (pH = 7.4): -0.05553183
• Log P: -0.05553183
• Molar Refractivity: 45.4323 cm^3
• Polarizability: 19.50288 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-235 °C(lit.)
• Optical Rotation: [α]23/D -105°, c = 2 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H14O6