2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-dimethoxybenzaldehyde

C20H18O5 — CID 102036700

IUPAC2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(C2=Cc3cc4c(cc3CC2)OCO4)cc1OC
InChIInChI=1S/C20H18O5/c1-22-17-8-15(10-21)16(9-18(17)23-2)13-4-3-12-6-19-20(25-11-24-19)7-14(12)5-13/h5-10H,3-4,11H2,1-2H3
InChIKeyVHFBGVPRVKFDCT-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.73
Rot. Bonds4

About 2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-dimethoxybenzaldehyde

2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-dimethoxybenzaldehyde (PubChem CID 102036700) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-dimethoxybenzaldehyde
PubChem CID102036700
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(C2=Cc3cc4c(cc3CC2)OCO4)cc1OC
InChIInChI=1S/C20H18O5/c1-22-17-8-15(10-21)16(9-18(17)23-2)13-4-3-12-6-19-20(25-11-24-19)7-14(12)5-13/h5-10H,3-4,11H2,1-2H3
InChIKeyVHFBGVPRVKFDCT-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

6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde
CID 52916227
6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde
CID 172909252
2-(1,3-dihydro-2-benzofuran-5-yl)-4,5-dimethoxybenzaldehyde
CID 63021641
7,8-dihydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 23045021
6-(5-formyl-2-methoxyphenoxy)-1,3-benzodioxole-5-carbaldehyde
CID 14614193
6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde
CID 162949981
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde
CID 39234088
3,4,5-trimethoxy-2-[6-[2-tri(propan-2-yl)silylethynyl]-1,3-benzodioxol-5-yl]benzaldehyde
CID 162404063
6-fluoro-1,3-benzodioxole-5-carbaldehyde
CID 14384443
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate
CID 55012112

Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-dimethoxybenzaldehyde?
The IUPAC name of 2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-dimethoxybenzaldehyde (CID 102036700) is 2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-dimethoxybenzaldehyde.
What is the SMILES notation for 2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-dimethoxybenzaldehyde?
The canonical SMILES for 2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-dimethoxybenzaldehyde is COc1cc(C=O)c(C2=Cc3cc4c(cc3CC2)OCO4)cc1OC.
What is the InChIKey of 2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-dimethoxybenzaldehyde?
The InChIKey is VHFBGVPRVKFDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-22-17-8-15(10-21)16(9-18(17)23-2)13-4-3-12-6-19-20(25-11-24-19)7-14(12)5-13/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-dimethoxybenzaldehyde?
2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-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 2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-dimethoxybenzaldehyde is sourced from PubChem (CID 102036700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).