4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde

C22H24O5 — CID 59402400

IUPAC4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
SMILESCCOCc1c(C)c(C)c(C)c2c1OC(=O)c1c(C)cc(C)c(C=O)c1O2
InChIInChI=1S/C22H24O5/c1-7-25-10-17-14(5)13(4)15(6)19-21(17)27-22(24)18-12(3)8-11(2)16(9-23)20(18)26-19/h8-9H,7,10H2,1-6H3
InChIKeyOMXOAXDEMFUMDL-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.90
Rot. Bonds4

About 4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde

4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde (PubChem CID 59402400) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is 4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde.

Molecular Properties

Compound Name4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
PubChem CID59402400
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
SMILESCCOCc1c(C)c(C)c(C)c2c1OC(=O)c1c(C)cc(C)c(C=O)c1O2
InChIInChI=1S/C22H24O5/c1-7-25-10-17-14(5)13(4)15(6)19-21(17)27-22(24)18-12(3)8-11(2)16(9-23)20(18)26-19/h8-9H,7,10H2,1-6H3
InChIKeyOMXOAXDEMFUMDL-UHFFFAOYSA-N
XLogP4.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde?
The IUPAC name of 4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde (CID 59402400) is 4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde.
What is the SMILES notation for 4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde?
The canonical SMILES for 4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde is CCOCc1c(C)c(C)c(C)c2c1OC(=O)c1c(C)cc(C)c(C=O)c1O2.
What is the InChIKey of 4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde?
The InChIKey is OMXOAXDEMFUMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5/c1-7-25-10-17-14(5)13(4)15(6)19-21(17)27-22(24)18-12(3)8-11(2)16(9-23)20(18)26-19/h8-9H,7,10H2,1-6H3.
What are the key properties of 4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde?
4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde has a molecular weight of 368.43 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde is sourced from PubChem (CID 59402400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).