2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde

C17H12Cl2O6 — CID 162952176

IUPAC2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
SMILESCc1c(O)c(Cl)c(C)c2c1OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2
InChIInChI=1S/C17H12Cl2O6/c1-5-9-16(8(4-20)13(22)10(5)18)24-14-6(2)11(19)12(21)7(3)15(14)25-17(9)23/h4,21-22H,1-3H3
InChIKeyPNQBQYZRSVAYKB-UHFFFAOYSA-N
MW383.18 g/mol
LogP4.47
Rot. Bonds1

About 2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde

2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde (PubChem CID 162952176) has the molecular formula C17H12Cl2O6 and a molecular weight of 383.18 g/mol. Its IUPAC name is 2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde.

Molecular Properties

Compound Name2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
PubChem CID162952176
Molecular FormulaC17H12Cl2O6
Molecular Weight383.18 g/mol
Exact Mass382.00
IUPAC Name2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
SMILESCc1c(O)c(Cl)c(C)c2c1OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2
InChIInChI=1S/C17H12Cl2O6/c1-5-9-16(8(4-20)13(22)10(5)18)24-14-6(2)11(19)12(21)7(3)15(14)25-17(9)23/h4,21-22H,1-3H3
InChIKeyPNQBQYZRSVAYKB-UHFFFAOYSA-N
XLogP4.47
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.18
LogP ≤ 54.47
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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Frequently Asked Questions

What is the IUPAC name of 2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde?
The IUPAC name of 2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde (CID 162952176) is 2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde.
What is the SMILES notation for 2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde?
The canonical SMILES for 2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde is Cc1c(O)c(Cl)c(C)c2c1OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2.
What is the InChIKey of 2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde?
The InChIKey is PNQBQYZRSVAYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2O6/c1-5-9-16(8(4-20)13(22)10(5)18)24-14-6(2)11(19)12(21)7(3)15(14)25-17(9)23/h4,21-22H,1-3H3.
What are the key properties of 2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde?
2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde has a molecular weight of 383.18 g/mol, XLogP of 4.47, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde is sourced from PubChem (CID 162952176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).