ethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate

C22H26O8 — CID 6992695

IUPACethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate
SMILESCCOC(=O)COc1cc2c(cc1[C@H](C)c1cc(OC)c(OC)c(OC)c1)OCO2
InChIInChI=1S/C22H26O8/c1-6-27-21(23)11-28-16-10-18-17(29-12-30-18)9-15(16)13(2)14-7-19(24-3)22(26-5)20(8-14)25-4/h7-10,13H,6,11-12H2,1-5H3/t13-/m1/s1
InChIKeyWVNXBQFNWBDVOF-CYBMUJFWSA-N
MW418.44 g/mol
LogP3.53
Rot. Bonds9

About ethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate

ethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate (PubChem CID 6992695) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is ethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate
PubChem CID6992695
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Nameethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate
SMILESCCOC(=O)COc1cc2c(cc1[C@H](C)c1cc(OC)c(OC)c(OC)c1)OCO2
InChIInChI=1S/C22H26O8/c1-6-27-21(23)11-28-16-10-18-17(29-12-30-18)9-15(16)13(2)14-7-19(24-3)22(26-5)20(8-14)25-4/h7-10,13H,6,11-12H2,1-5H3/t13-/m1/s1
InChIKeyWVNXBQFNWBDVOF-CYBMUJFWSA-N
XLogP3.53
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate with MolForge

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Related Compounds

5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole
CID 679971
ethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate
CID 51961679
[(E)-1-[[6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]propan-2-ylideneamino]urea
CID 92530283
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
(2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid
CID 66510751
ethane;ethyl 2-(2,3,4-trimethoxyphenoxy)acetate
CID 144536056
3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione
CID 3783112
5-[(1R)-1-(4-methoxyphenyl)ethyl]-6-prop-2-enoxy-1,3-benzodioxole
CID 6992694
ethyl 2-(4-iodo-2,6-dimethoxyphenoxy)acetate
CID 22485514
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805
1-(3-ethoxy-4,5-dimethoxyphenyl)ethanamine
CID 175788959
(1R)-1-(6-ethoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 66517333

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate (CID 6992695) is ethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate is CCOC(=O)COc1cc2c(cc1[C@H](C)c1cc(OC)c(OC)c(OC)c1)OCO2.
What is the InChIKey of ethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate?
The InChIKey is WVNXBQFNWBDVOF-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H26O8/c1-6-27-21(23)11-28-16-10-18-17(29-12-30-18)9-15(16)13(2)14-7-19(24-3)22(26-5)20(8-14)25-4/h7-10,13H,6,11-12H2,1-5H3/t13-/m1/s1.
What are the key properties of ethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate?
ethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate has a molecular weight of 418.44 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate is sourced from PubChem (CID 6992695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).