ethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate

C16H22O5 — CID 13015775

IUPACethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate
SMILESCCOC(=O)CC1(C)OCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H22O5/c1-5-20-15(17)10-16(2)12-9-14(19-4)13(18-3)8-11(12)6-7-21-16/h8-9H,5-7,10H2,1-4H3
InChIKeyZHLGIYTWDHCDHU-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.44
Rot. Bonds5

About ethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate

ethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate (PubChem CID 13015775) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate
PubChem CID13015775
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nameethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate
SMILESCCOC(=O)CC1(C)OCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H22O5/c1-5-20-15(17)10-16(2)12-9-14(19-4)13(18-3)8-11(12)6-7-21-16/h8-9H,5-7,10H2,1-4H3
InChIKeyZHLGIYTWDHCDHU-UHFFFAOYSA-N
XLogP2.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate
CID 132528258
3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135102999
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
CID 135109735
6,7-dimethoxy-1-(2-methoxyphenyl)-3,4-dihydroisochromen-1-ol
CID 86098098
4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride
CID 154918512
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
CID 135102642
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)acetamide
CID 11076321
ethyl 2-amino-5,6-dimethoxy-1,3-dihydroindene-2-carboxylate
CID 24977741
6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 21423163
(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydroisochromene
CID 129364206
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(5-methylpyrazin-2-yl)methanone
CID 135092114
ethyl 2-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)acetate
CID 14595206

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate?
The IUPAC name of ethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate (CID 13015775) is ethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate.
What is the SMILES notation for ethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate?
The canonical SMILES for ethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate is CCOC(=O)CC1(C)OCCc2cc(OC)c(OC)cc21.
What is the InChIKey of ethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate?
The InChIKey is ZHLGIYTWDHCDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-20-15(17)10-16(2)12-9-14(19-4)13(18-3)8-11(12)6-7-21-16/h8-9H,5-7,10H2,1-4H3.
What are the key properties of ethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate?
ethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate has a molecular weight of 294.35 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate is sourced from PubChem (CID 13015775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).