6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde

C17H16O6 — CID 39234088

IUPAC6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde
SMILESCOc1cc(-c2ccc3c(c2)OCO3)c(C=O)c(OC)c1OC
InChIInChI=1S/C17H16O6/c1-19-15-7-11(12(8-18)16(20-2)17(15)21-3)10-4-5-13-14(6-10)23-9-22-13/h4-8H,9H2,1-3H3
InChIKeyFAWOBUSFCBYNAC-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.92
Rot. Bonds5

About 6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde

6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde (PubChem CID 39234088) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde
PubChem CID39234088
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde
SMILESCOc1cc(-c2ccc3c(c2)OCO3)c(C=O)c(OC)c1OC
InChIInChI=1S/C17H16O6/c1-19-15-7-11(12(8-18)16(20-2)17(15)21-3)10-4-5-13-14(6-10)23-9-22-13/h4-8H,9H2,1-3H3
InChIKeyFAWOBUSFCBYNAC-UHFFFAOYSA-N
XLogP2.92
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-yl)-7,8-dimethoxynaphthalen-2-ol
CID 102203361
2,3,4-trimethoxy-6-[4-(morpholin-4-ylmethyl)phenyl]benzaldehyde
CID 39234415
3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
CID 82039175
6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde
CID 52916227
(3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one
CID 102136261
3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 25011572
4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one
CID 54329762
2-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one
CID 11834369
methyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 102253518
3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde
CID 91962329
3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one
CID 4224623
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 8858417

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde (CID 39234088) is 6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde is COc1cc(-c2ccc3c(c2)OCO3)c(C=O)c(OC)c1OC.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde?
The InChIKey is FAWOBUSFCBYNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-19-15-7-11(12(8-18)16(20-2)17(15)21-3)10-4-5-13-14(6-10)23-9-22-13/h4-8H,9H2,1-3H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde?
6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde has a molecular weight of 316.31 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde is sourced from PubChem (CID 39234088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).