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

C13H16O5 — CID 101214745

IUPACdimethyl (4R)-2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C)OC2=CCC[C@@H](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/t8-,11?/m1/s1
InChIKeyDLNDZLJFKJPQHZ-RZZZFEHKSA-N
MW252.27 g/mol
LogP1.55
Rot. Bonds2

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

dimethyl (4R)-2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate (PubChem CID 101214745) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is dimethyl (4R)-2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R)-2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate
PubChem CID101214745
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namedimethyl (4R)-2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C)OC2=CCC[C@@H](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/t8-,11?/m1/s1
InChIKeyDLNDZLJFKJPQHZ-RZZZFEHKSA-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

(3Z)-3-butylidene-3a,4,5,6-tetrahydro-2-benzofuran-1-one
CID 91747285
Differolide
CID 196611
triethyl (1R,2R)-cyclopent-3-ene-1,2,3-tricarboxylate
CID 10334056
triethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate
CID 25128428
methyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate
CID 11141805
Triethyl cyclopent-3-ene-1,2,3-tricarboxylate
CID 74389391
5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate
CID 102596029
3-Isobutylidene-3a,4,5,6-tetrahydrophthalide
CID 129715985
ethyl 2-[(5R,6S,9S)-4-methoxy-6,8,9-trimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate
CID 135020419
trimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate
CID 135039154
2-Cyclopentene-1-acetic acid, 5-(acetyloxy)-2-(methoxycarbonyl)-, methyl ester
CID 539993
(3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
CID 10966037

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R)-2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate?
The IUPAC name of dimethyl (4R)-2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate (CID 101214745) is dimethyl (4R)-2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (4R)-2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate?
The canonical SMILES for dimethyl (4R)-2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate is COC(=O)C1=C(C)OC2=CCC[C@@H](C(=O)OC)C21.
What is the InChIKey of dimethyl (4R)-2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate?
The InChIKey is DLNDZLJFKJPQHZ-RZZZFEHKSA-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/t8-,11?/m1/s1.
What are the key properties of dimethyl (4R)-2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate?
dimethyl (4R)-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 (4R)-2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate is sourced from PubChem (CID 101214745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).