methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate

C19H15ClO8 — CID 163046834

IUPACmethyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate
SMILESCOC(=O)c1c(C)c2c(c(C)c1O)Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2
InChIInChI=1S/C19H15ClO8/c1-6-11-17(9(5-21)14(23)12(6)20)27-16-8(3)13(22)10(18(24)26-4)7(2)15(16)28-19(11)25/h5,22-23H,1-4H3
InChIKeyROQSFVIIHOMWHH-UHFFFAOYSA-N
MW406.77 g/mol
LogP3.60
Rot. Bonds2

About methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate

methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate (PubChem CID 163046834) has the molecular formula C19H15ClO8 and a molecular weight of 406.77 g/mol. Its IUPAC name is methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate
PubChem CID163046834
Molecular FormulaC19H15ClO8
Molecular Weight406.77 g/mol
Exact Mass406.05
IUPAC Namemethyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate
SMILESCOC(=O)c1c(C)c2c(c(C)c1O)Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2
InChIInChI=1S/C19H15ClO8/c1-6-11-17(9(5-21)14(23)12(6)20)27-16-8(3)13(22)10(18(24)26-4)7(2)15(16)28-19(11)25/h5,22-23H,1-4H3
InChIKeyROQSFVIIHOMWHH-UHFFFAOYSA-N
XLogP3.60
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.77
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate with MolForge

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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
8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 162913244
methyl 5-chloro-3-formyl-2,4-dihydroxy-6-methylbenzoate
CID 6426724
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
4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one;methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
CID 137002655
ethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
CID 14727691
8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one
CID 14825968
8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde
CID 579118
8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
CID 70701961
methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate
CID 140966674
methyl 5-chloro-4-formyl-2-methyl-1H-pyrrole-3-carboxylate
CID 146082003

Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate?
The IUPAC name of methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate (CID 163046834) is methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate.
What is the SMILES notation for methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate?
The canonical SMILES for methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate is COC(=O)c1c(C)c2c(c(C)c1O)Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2.
What is the InChIKey of methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate?
The InChIKey is ROQSFVIIHOMWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO8/c1-6-11-17(9(5-21)14(23)12(6)20)27-16-8(3)13(22)10(18(24)26-4)7(2)15(16)28-19(11)25/h5,22-23H,1-4H3.
What are the key properties of methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate?
methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate has a molecular weight of 406.77 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate is sourced from PubChem (CID 163046834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).