(1S,2R,4S,6R,7S)-1,10,10-trimethyl-4-{[(1S,2R,4S,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy}-3-oxatricyclo[5.2.1.02,6]decane

• ChemBase ID: 139903
• Molecular Formular: C24H38O3
• Molecular Mass: 374.55672
• Monoisotopic Mass: 374.28209508
• SMILES: C[C@]12CC[C@H](C1(C)C)[C@@H]1[C@H]2O[C@H](C1)O[C@H]1C[C@@H]2[C@@H]3CC[C@]([C@@H]2O1)(C3(C)C)C
• Canonical SMILES: CC1(C)[C@H]2CC[C@]1(C)[C@H]1[C@@H]2C[C@@H](O1)O[C@H]1C[C@H]2[C@@H](O1)[C@@]1(C([C@H]2CC1)(C)C)C
• InChI: InChI=1S/C24H38O3/c1-21(2)15-7-9-23(21,5)19-13(15)11-17(26-19)25-18-12-14-16-8-10-24(6,20(14)27-18)22(16,3)4/h13-20H,7-12H2,1-6H3/t13-,14-,15+,16+,17-,18-,19-,20-,23-,24-/m1/s1
• InChIKey: VUDXCBLBKXFCNA-FEFNCVQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4S,6R,7S)-1,10,10-trimethyl-4-{[(1S,2R,4S,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.0^2,^6]decan-4-yl]oxy}-3-oxatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1S,2R,4S,6R,7S)-1,10,10-trimethyl-4-{[(1S,2R,4S,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.0^2,^6]decan-4-yl]oxy}-3-oxatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (-)-MBF-OH dimer; (-)-Noe’s reagent; (2S,3aR,eS,7aR)-Octahydro-7,8,8-trimethyl-4,7-methanobenzofuran-2-yl ether; Bis[(2S,3aR,4S,7aR)octahydro-7,8,8-trimethyl-4,7-methanobenzofuran-2-yl] ether; (-)-Noe-lactol® dimer; (-)-Noe’s reagent; (-)-MBF-羟基二聚物; (-)-欧沃豪斯试剂; (2S,3aR,eS,7aR)-八氢-7,8,8-三甲基-4,7-亚甲基苯并呋喃-2-基醚; 双[(2S,3aR,4S,7aR)八氢-7,8,8-三甲基-4,7-亚甲基苯并呋喃-2-基]醚; (-)-欧沃豪斯邻位羟基内醚®二聚物; (-)-MBF-OH 二聚物; (-)-核欧沃豪斯效应试剂

Database IDs

• CAS Number: 108031-79-4
• MDL Number: MFCD00151131
• PubChem SID: 162234150; 24886651; 24855893
• PubChem CID: 20055568

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0239015
• LogD (pH = 7.4): 5.0239015
• Log P: 5.0239015
• Molar Refractivity: 104.3815 cm^3
• Polarizability: 42.63441 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ~150 °C; 150-154 °C(lit.)
• Optical Rotation: [α]20/D -200°, c = 2 in THF; [α]20/D -206±2°, c = 2.5% in THF

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99%
• Grade: for chiral derivatization
• Empirical Formula (Hill Notation): C24H38O3

DETAILS

Sigma Aldrich - 263907

Packaging
500 mg in glass bottle
Legal Information
Noe-Lactol is a registered trademark of Sigma-Aldrich Co. LLC