dimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate

C15H18O5 — CID 102178177

IUPACdimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate
SMILESCOC(=O)C(C)(C(=O)OC)C1OCCc2ccccc21
InChIInChI=1S/C15H18O5/c1-15(13(16)18-2,14(17)19-3)12-11-7-5-4-6-10(11)8-9-20-12/h4-7,12H,8-9H2,1-3H3
InChIKeyZSLHKPXBZLSKED-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.65
Rot. Bonds3

About dimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate

dimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate (PubChem CID 102178177) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is dimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate
PubChem CID102178177
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namedimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate
SMILESCOC(=O)C(C)(C(=O)OC)C1OCCc2ccccc21
InChIInChI=1S/C15H18O5/c1-15(13(16)18-2,14(17)19-3)12-11-7-5-4-6-10(11)8-9-20-12/h4-7,12H,8-9H2,1-3H3
InChIKeyZSLHKPXBZLSKED-UHFFFAOYSA-N
XLogP1.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-methylpropanoate
CID 132595611
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
[2-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-1-trimethylsilyloxypropylidene]-methyloxidanium
CID 134950527
2-(3,4-dihydro-1H-isochromen-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 23288770
methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate
CID 62737324
methyl 2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propanoate
CID 43726017
methyl 2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanoate
CID 116995594
methyl 2-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate
CID 43726050
methyl 3-(2,3-dihydro-1H-inden-1-ylamino)-2-hydroxy-2-methylpropanoate
CID 113436484
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862
N-(1-amino-2-methylpropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119524618
1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one
CID 116746974

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate?
The IUPAC name of dimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate (CID 102178177) is dimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate is COC(=O)C(C)(C(=O)OC)C1OCCc2ccccc21.
What is the InChIKey of dimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate?
The InChIKey is ZSLHKPXBZLSKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-15(13(16)18-2,14(17)19-3)12-11-7-5-4-6-10(11)8-9-20-12/h4-7,12H,8-9H2,1-3H3.
What are the key properties of dimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate?
dimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate has a molecular weight of 278.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate is sourced from PubChem (CID 102178177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).