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

• ChemBase ID: 148793
• Molecular Formular: C24H38O3
• Molecular Mass: 374.55672
• Monoisotopic Mass: 374.28209508
• SMILES: CC1(C2CCC1([C@@H]1[C@H]2O[C@H](C1)O[C@H]1C[C@H]2[C@@H](O1)C1CCC2(C1(C)C)C)C)C
• Canonical SMILES: CC1(C)C2CCC1(C)[C@@H]1[C@H]2O[C@H](C1)O[C@@H]1O[C@@H]2[C@H](C1)C1(C(C2CC1)(C)C)C
• InChI: InChI=1S/C24H38O3/c1-21(2)13-7-9-23(21,5)15-11-17(26-19(13)15)25-18-12-16-20(27-18)14-8-10-24(16,6)22(14,3)4/h13-20H,7-12H2,1-6H3/t13?,14?,15-,16-,17+,18+,19-,20-,23?,24?/m0/s1
• InChIKey: PMKIEOMARWISLE-HDFUADCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,6R)-7,10,10-trimethyl-4-{[(2S,4S,6R)-7,10,10-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: (2S,4S,6R)-7,10,10-trimethyl-4-{[(2S,4S,6R)-7,10,10-trimethyl-3-oxatricyclo[5.2.1.0^2,^6]decan-4-yl]oxy}-3-oxatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (2S)-(-)-2,2′-Oxybis(octahydro-7,8,8-trimethyl-4,7-methanobenzofuran); (2S)-(-)-2,2′-氧代二(八氢-7,8,8-三甲基-4,7-亚甲基苯并呋喃)

Database IDs

• CAS Number: 108031-80-7
• MDL Number: MFCD00134648
• PubChem SID: 24864017; 162242967
• PubChem CID: 16212450

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.867994
• LogD (pH = 7.4): 4.867994
• Log P: 4.867994
• Molar Refractivity: 104.5355 cm^3
• Polarizability: 42.63441 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-151 °C(lit.)
• Optical Rotation: [α]20/D -172°, c = 0.8 in methylene chloride

Safety Information

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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C24H38O3

DETAILS

Sigma Aldrich - 385298

Packaging
1 g in glass bottle