6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde

C20H18O5 — CID 52916227

IUPAC6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde
SMILESCOc1ccc(C2=Cc3cc4c(cc3CC2)OCO4)c(C=O)c1OC
InChIInChI=1S/C20H18O5/c1-22-17-6-5-15(16(10-21)20(17)23-2)13-4-3-12-8-18-19(25-11-24-18)9-14(12)7-13/h5-10H,3-4,11H2,1-2H3
InChIKeyIKDLYSLDRYLFEL-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.73
Rot. Bonds4

About 6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde

6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde (PubChem CID 52916227) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde.

Molecular Properties

Compound Name6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde
PubChem CID52916227
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde
SMILESCOc1ccc(C2=Cc3cc4c(cc3CC2)OCO4)c(C=O)c1OC
InChIInChI=1S/C20H18O5/c1-22-17-6-5-15(16(10-21)20(17)23-2)13-4-3-12-8-18-19(25-11-24-18)9-14(12)7-13/h5-10H,3-4,11H2,1-2H3
InChIKeyIKDLYSLDRYLFEL-UHFFFAOYSA-N
XLogP3.73
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-dimethoxybenzaldehyde
CID 102036700
6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde
CID 162949981
6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde
CID 39234088
6-[5-(2-formyl-3,4-dimethoxyphenyl)naphthalen-1-yl]-2,3-dimethoxybenzaldehyde
CID 10742444
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 90118391
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;hydrobromide
CID 146171767
(6E)-6-[(2,3-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
CID 155806484
6-(4-hydroxy-2-methoxyphenyl)furo[2,3-f][1,3]benzodioxole-7-carbaldehyde
CID 11529700
(2E)-7,8-dimethoxy-2-trimethylsilyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),2,4(9),5,7,14,16(20)-heptaen-10-one
CID 10812316
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene
CID 15765608
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-ol chloride
CID 24827073
3-(2,4-dimethoxyphenyl)-7-methoxy-1,2-dihydronaphthalene
CID 57081453

Frequently Asked Questions

What is the IUPAC name of 6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde?
The IUPAC name of 6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde (CID 52916227) is 6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde.
What is the SMILES notation for 6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde?
The canonical SMILES for 6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde is COc1ccc(C2=Cc3cc4c(cc3CC2)OCO4)c(C=O)c1OC.
What is the InChIKey of 6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde?
The InChIKey is IKDLYSLDRYLFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-22-17-6-5-15(16(10-21)20(17)23-2)13-4-3-12-8-18-19(25-11-24-18)9-14(12)7-13/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde?
6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde has a molecular weight of 338.36 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde is sourced from PubChem (CID 52916227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).