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

C17H18O5 — CID 167151970

IUPAC6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
SMILESCOc1cccc(C(C)c2cc3c(cc2O)OCO3)c1OC
InChIInChI=1S/C17H18O5/c1-10(11-5-4-6-14(19-2)17(11)20-3)12-7-15-16(8-13(12)18)22-9-21-15/h4-8,10,18H,9H2,1-3H3
InChIKeyBMPJUANJBPURKZ-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.29
Rot. Bonds4

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

6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol (PubChem CID 167151970) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
PubChem CID167151970
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
SMILESCOc1cccc(C(C)c2cc3c(cc2O)OCO3)c1OC
InChIInChI=1S/C17H18O5/c1-10(11-5-4-6-14(19-2)17(11)20-3)12-7-15-16(8-13(12)18)22-9-21-15/h4-8,10,18H,9H2,1-3H3
InChIKeyBMPJUANJBPURKZ-UHFFFAOYSA-N
XLogP3.29
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151966
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-[(S)-(2-hydroxy-3-methoxyphenyl)-(pyrimidin-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 6992772
6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 7033143
3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione
CID 3783112
6-[1-(2-methoxyphenyl)-5-morpholin-4-ylpentyl]-1,3-benzodioxol-5-ol
CID 167151964
(2S)-2-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]ethanol
CID 10904084
1-[1-(4-fluorophenyl)ethyl]-2,3-dimethoxybenzene
CID 174534861
6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 162399642
6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 5135683
6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 9324198

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol (CID 167151970) is 6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol is COc1cccc(C(C)c2cc3c(cc2O)OCO3)c1OC.
What is the InChIKey of 6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol?
The InChIKey is BMPJUANJBPURKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-10(11-5-4-6-14(19-2)17(11)20-3)12-7-15-16(8-13(12)18)22-9-21-15/h4-8,10,18H,9H2,1-3H3.
What are the key properties of 6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol?
6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol has a molecular weight of 302.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 167151970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).