8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde

C17H13ClO6 — CID 162913244

IUPAC8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
SMILESCc1cc(O)c(C)c2c1Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2
InChIInChI=1S/C17H13ClO6/c1-6-4-10(20)7(2)15-14(6)23-16-9(5-19)13(21)12(18)8(3)11(16)17(22)24-15/h4-5,20-21H,1-3H3
InChIKeyCHULJMFHZUSCAC-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.81
Rot. Bonds1

About 8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde

8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde (PubChem CID 162913244) has the molecular formula C17H13ClO6 and a molecular weight of 348.74 g/mol. Its IUPAC name is 8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde.

Molecular Properties

Compound Name8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
PubChem CID162913244
Molecular FormulaC17H13ClO6
Molecular Weight348.74 g/mol
Exact Mass348.04
IUPAC Name8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
SMILESCc1cc(O)c(C)c2c1Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2
InChIInChI=1S/C17H13ClO6/c1-6-4-10(20)7(2)15-14(6)23-16-9(5-19)13(21)12(18)8(3)11(16)17(22)24-15/h4-5,20-21H,1-3H3
InChIKeyCHULJMFHZUSCAC-UHFFFAOYSA-N
XLogP3.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 162952176
methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate
CID 163046834
3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one
CID 90322823
8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one
CID 14825968
8-chloro-3,9-dihydroxy-4,7,10-trimethyl-1-[(Z)-pent-3-en-2-yl]benzo[b][1,4]benzodioxepin-6-one
CID 171118863
8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde
CID 579118
3-chloro-2,4-dihydroxy-6-methylbenzaldehyde
CID 71334263
ethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
CID 14727691
4-hydroxy-2,3,6-trimethylbenzaldehyde
CID 11309702
1-[(2,4-dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid
CID 132553223
10-formyl-4-[(3-formyl-2,4-dihydroxy-5-methoxycarbonyl-6-methylphenyl)methyl]-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
CID 156582344
10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
CID 139590087

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde?
The IUPAC name of 8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde (CID 162913244) is 8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde.
What is the SMILES notation for 8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde?
The canonical SMILES for 8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde is Cc1cc(O)c(C)c2c1Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2.
What is the InChIKey of 8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde?
The InChIKey is CHULJMFHZUSCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO6/c1-6-4-10(20)7(2)15-14(6)23-16-9(5-19)13(21)12(18)8(3)11(16)17(22)24-15/h4-5,20-21H,1-3H3.
What are the key properties of 8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde?
8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde has a molecular weight of 348.74 g/mol, XLogP of 3.81, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde is sourced from PubChem (CID 162913244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).