10,13,16,19,22,27,28-Heptaoxa-3-thiatricyclo(22.2.1.1(sup 5,8))octacosa-5,7,24,26-tetraene-9,23-dione

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Basic information

CAS: 71349-36-5
Standard SMILES: O=C1OCCOCCOCCOCCOC(=O)c2ccc(o2)CSCc2ccc1o2
InChIKey: ZXGPJMUCFRJJGZ-UHFFFAOYSA-N
Molecular formula: C20H24O9S
Average molar mass: 440.5 g/mol
Monoisotopic mass: 440.11410351

Names & identifiers

Preferred name: 10,13,16,19,22,27,28-Heptaoxa-3-thiatricyclo(22.2.1.1(sup 5,8))octacosa-5,7,24,26-tetraene-9,23-dione
IUPAC: 10,13,16,19,22,27,28-heptaoxa-3-thiatricyclo[22.2.1.15,8]octacosa-1(26),5,7,24-tetraene-9,23-dione

Names & synonyms

10,13,16,19,22,27,28-Heptaoxa-3-thiatricyclo(22.2.1.1(sup 5,8))octacosa-5,7,24,26-tetraene-9,23-dione71349-36-5BRN 1671374DTXSID502215462-Furoic acid, 5,5'-thiodimethylenedi-, cyclic ester with 2,2'-oxybis(ethyleneoxy)diethanol7,10,13,16,19-Pentaoxa-3-thia-1,5(2,5)-difuranacycloicosaphane-6,20-dione

Database identifiers

CAS: 71349-36-5
PubChem CID: 153304
DTXSID: DTXSID50221546

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 132 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 10
Rotatable bonds: 0
Heavy atoms: 30
Formal charge: 0
Complexity: 488

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Compound notes

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