3-hydroxy-9-methoxy-6-oxo-1,7-bis(2-oxoheptyl)benzo[b][1,4]benzodioxepine-2-carboxylic acid

CAS: 522-52-1

Molecular Formula	`C29H34O9`
Molecular Weight	526.6 g/mol
LogP	5.7
Topological Polar Surface Area	136.0 A2
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	9
Rotatable Bonds	14
Exact Mass	526.2203
Heavy Atoms	38
Complexity	827.0

Chemical Identifiers

CAS Number	522-52-1
SMILES	`CCCCCC(=O)CC1=C2C(=CC(=C1)OC)OC3=C(C=C(C(=C3CC(=O)CCCCC)C(=O)O)O)OC2=O`
InChIKey	`QLTNFHFQLMFRBN-UHFFFAOYSA-N`

📖 Product Overview

3-hydroxy-9-methoxy-6-oxo-1,7-bis(2-oxoheptyl)benzo[b][1,4]benzodioxepine-2-carboxylic acid (CAS: 522-52-1) is a chemical compound with molecular formula C29H34O9 and molecular weight 526.6 g/mol. Its IUPAC systematic name is 3-hydroxy-9-methoxy-6-oxo-1,7-bis(2-oxoheptyl)benzo[b][1,4]benzodioxepine-2-carboxylic acid. LogP 5.7 Topological Polar Surface Area 136.0 A2 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 9 Rotatable Bonds 14 Exact Mass 526.2203 Heavy Atoms 38 Complexity 827.0 InChI Key: QLTNFHFQLMFRBN-UHFFFAOYSA-N. SMILES: CCCCCC(=O)CC1=C2C(=CC(=C1)OC)OC3=C(C=C(C(=C3CC(=O)CCCCC)C(=O)O)O)OC2=O.

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Multi-source research profile: chemical properties, regulatory status, and sourcing guide for 3-hydroxy-9-methoxy-6-oxo-1,7-bis(2-oxoheptyl)benzo[b][1,4]benzodioxepine-2-carboxylic acid.

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