Hexahomotrioxacalix[3]arene

HCID 395590

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Basic information

CAS: 76543-12-9
Standard SMILES: CC(C)(C)c1cc2c(O)c(c1)COCc1cc(C(C)(C)C)cc(c1O)COCc1cc(C(C)(C)C)cc(c1O)COC2
InChIKey: POMGZJQFTLTHSC-UHFFFAOYSA-N
Molecular formula: C36H48O6
Average molar mass: 576.8 g/mol
Monoisotopic mass: 576.34508925

Names & identifiers

Preferred name: Hexahomotrioxacalix[3]arene
IUPAC: 7,15,23-tritert-butyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol

Names & synonyms

NSC700320Hexahomotrioxacalix[3]arenetritert-butyl[?]triolCHEMBL1992029DTXSID101100830NSC-70032076543-12-9NCI60_0360037,15,23-Tris(1,1-dimethylethyl)-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-25,26,27-triol7,15,23-Tritert-butyl-3,11,19-trioxatetracyclo[19.3.1.1~5,9~.1~13,17~]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-25,26,27-triol7,15,23-Tritert-butyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol

Database identifiers

CAS: 76543-12-9
PubChem CID: 395590
DTXSID: DTXSID101100830
ChEMBL: CHEMBL1992029
EC Number: 616-348-7
Nikkaji: J564.181K

Properties

Computed structural properties

XLogP: 7.4
Topological polar surface area: 88.4 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 42
Formal charge: 0
Complexity: 688

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