dimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate

C13H16O5 — CID 10890380

IUPACdimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C)OC2=CCCC(C(=O)OC)C21
InChIInChI=1S/C13H16O5/c1-7-10(13(15)17-3)11-8(12(14)16-2)5-4-6-9(11)18-7/h6,8,11H,4-5H2,1-3H3
InChIKeyDLNDZLJFKJPQHZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.55
Rot. Bonds2

About dimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate

dimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate (PubChem CID 10890380) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is dimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate
PubChem CID10890380
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namedimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C)OC2=CCCC(C(=O)OC)C21
InChIInChI=1S/C13H16O5/c1-7-10(13(15)17-3)11-8(12(14)16-2)5-4-6-9(11)18-7/h6,8,11H,4-5H2,1-3H3
InChIKeyDLNDZLJFKJPQHZ-UHFFFAOYSA-N
XLogP1.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl cyclopent-2-ene-1,2-dicarboxylate
CID 14936178
methyl (4S)-4-acetyloxy-4-cyano-2-methyl-5,6-dihydro-3aH-1-benzofuran-3-carboxylate
CID 101214747
methyl 6,6-dimethyl-8,9,10,10a-tetrahydrobenzo[c]chromene-10-carboxylate
CID 15128490
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
trimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate
CID 135039154
methyl (1R,6R,7R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-ene-6-carboxylate
CID 98105361
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 2-trimethylsilylcyclohex-3-ene-1-carboxylate
CID 12726625
methyl 4-hydroxyoxane-3-carboxylate
CID 82596115
dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate
CID 134992131
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate (CID 10890380) is dimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate is COC(=O)C1=C(C)OC2=CCCC(C(=O)OC)C21.
What is the InChIKey of dimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate?
The InChIKey is DLNDZLJFKJPQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-7-10(13(15)17-3)11-8(12(14)16-2)5-4-6-9(11)18-7/h6,8,11H,4-5H2,1-3H3.
What are the key properties of dimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate?
dimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate is sourced from PubChem (CID 10890380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).