6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol

C18H20O6 — CID 167151966

IUPAC6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
SMILESCOc1ccc(C(C)c2cc3c(cc2O)OCO3)c(OC)c1OC
InChIInChI=1S/C18H20O6/c1-10(12-7-15-16(8-13(12)19)24-9-23-15)11-5-6-14(20-2)18(22-4)17(11)21-3/h5-8,10,19H,9H2,1-4H3
InChIKeyOMJOTGDNSOSKGW-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.30
Rot. Bonds5

About 6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol

6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol (PubChem CID 167151966) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is 6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
PubChem CID167151966
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
SMILESCOc1ccc(C(C)c2cc3c(cc2O)OCO3)c(OC)c1OC
InChIInChI=1S/C18H20O6/c1-10(12-7-15-16(8-13(12)19)24-9-23-15)11-5-6-14(20-2)18(22-4)17(11)21-3/h5-8,10,19H,9H2,1-4H3
InChIKeyOMJOTGDNSOSKGW-UHFFFAOYSA-N
XLogP3.30
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151970
6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151936
6-(1-phenylethyl)-1,3-benzodioxol-5-ol
CID 13035012
6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 9324198
3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione
CID 3783112
6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 7033143
(3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione
CID 7584095
4-(1,3-benzodioxol-5-yl)-7,8-dimethoxynaphthalen-2-ol
CID 102203361
6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 162399642
5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 102322865
6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 71517955
1-(1-bromoethyl)-2,3,4-trimethoxybenzene
CID 61096403

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol (CID 167151966) is 6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol is COc1ccc(C(C)c2cc3c(cc2O)OCO3)c(OC)c1OC.
What is the InChIKey of 6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol?
The InChIKey is OMJOTGDNSOSKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6/c1-10(12-7-15-16(8-13(12)19)24-9-23-15)11-5-6-14(20-2)18(22-4)17(11)21-3/h5-8,10,19H,9H2,1-4H3.
What are the key properties of 6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol?
6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol has a molecular weight of 332.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 167151966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).