2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.0^{15,20}]octatriaconta-1(34),15(20),16,18,35,37-hexaene

• ChemBase ID: 7003
• Molecular Formular: C28H40O10
• Molecular Mass: 536.6112
• Monoisotopic Mass: 536.26214748
• SMILES: c12c(cccc1)OCCOCCOCCOCCOc1c(OCCOCCOCCOCCO2)cccc1
• Canonical SMILES: O1CCOCCOc2ccccc2OCCOCCOCCOCCOc2c(OCCOCC1)cccc2
• InChI: InChI=1S/C28H40O10/c1-2-6-26-25(5-1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-7-3-4-8-28(27)38-24-20-34-16-12-30-10-14-32-18-22-36-26/h1-8H,9-24H2
• InChIKey: MXCSCGGRLMRZMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.0^{15,20}]octatriaconta-1(34),15(20),16,18,35,37-hexaene; 2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.0^1^5,^2^0]octatriaconta-1(38),15,17,19,34,36-hexaene
• IUPAC Traditional name: 2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.0^{15,20}]octatriaconta-1(34),15(20),16,18,35,37-hexaene; 2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.0^1^5,^2^0]octatriaconta-1(38),15,17,19,34,36-hexaene
• Synonyms: Dibenzo-30-crown-10; Dibenzo-30-crown-10-ether; 2,3,17,18-Dibenzo-1,4,7,10,13,16,19,22,25,28-decaoxacyclotriaconta-2,17-diene; Dibenzo-30-crown-10; 2,3,17,18-双苯并-1,4,7,10,13,16,19,22,25,28-十氧环三十-2,17-二烯; 二苯并-30-冠-10

Database IDs

• CAS Number: 17455-25-3
• MDL Number: MFCD00054624
• Beilstein Number: 1632489
• PubChem SID: 24859903; 160970310
• PubChem CID: 87120

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 2.6909037
• LogD (pH = 7.4): 2.6909037
• Log P: 2.6909037
• Molar Refractivity: 140.2918 cm^3
• Polarizability: 55.588036 Å^3
• Polar Surface Area: 92.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 106-108 °C(lit.); 106-108°C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C28H40O10

DETAILS

Sigma Aldrich - 332518

Packaging
1 g in glass bottle
250 mg in glass bottle