ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate

C15H20O5 — CID 132528258

IUPACethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate
SMILESCCOC(=O)CC1OCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C15H20O5/c1-4-19-15(16)9-12-11-8-14(18-3)13(17-2)7-10(11)5-6-20-12/h7-8,12H,4-6,9H2,1-3H3
InChIKeyXPPQDGWZAACVBG-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.27
Rot. Bonds5

About ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate

ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate (PubChem CID 132528258) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate
PubChem CID132528258
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Nameethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate
SMILESCCOC(=O)CC1OCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C15H20O5/c1-4-19-15(16)9-12-11-8-14(18-3)13(17-2)7-10(11)5-6-20-12/h7-8,12H,4-6,9H2,1-3H3
InChIKeyXPPQDGWZAACVBG-UHFFFAOYSA-N
XLogP2.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene
CID 102074325
ethyl 2-(5,6-dimethoxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 170367856
but-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine
CID 70622865
ethyl N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)carbamate
CID 110399711
ethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
CID 15269937
ethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate
CID 13015775
ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 13406909
(1S)-7-methoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol
CID 134967689
methyl 2-[2-[3-(ethoxycarbonylamino)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 75389905
1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine
CID 20522674
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
ethyl 2-[(1S)-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92706052

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate?
The IUPAC name of ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate (CID 132528258) is ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate.
What is the SMILES notation for ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate?
The canonical SMILES for ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate is CCOC(=O)CC1OCCc2cc(OC)c(OC)cc21.
What is the InChIKey of ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate?
The InChIKey is XPPQDGWZAACVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-19-15(16)9-12-11-8-14(18-3)13(17-2)7-10(11)5-6-20-12/h7-8,12H,4-6,9H2,1-3H3.
What are the key properties of ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate?
ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate has a molecular weight of 280.32 g/mol, XLogP of 2.27, 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-3,4-dihydro-1H-isochromen-1-yl)acetate is sourced from PubChem (CID 132528258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).