methyl 3-[(3aR,5S,7aR)-5,7a-dimethyl-2,4-dioxo-3,5,6,7-tetrahydro-1-benzofuran-3a-yl]propanoate

C14H20O5 — CID 23253647

IUPACmethyl 3-[(3aR,5S,7aR)-5,7a-dimethyl-2,4-dioxo-3,5,6,7-tetrahydro-1-benzofuran-3a-yl]propanoate
SMILESCOC(=O)CC[C@@]12CC(=O)O[C@]1(C)CC[C@H](C)C2=O
InChIInChI=1S/C14H20O5/c1-9-4-6-13(2)14(12(9)17,8-11(16)19-13)7-5-10(15)18-3/h9H,4-8H2,1-3H3/t9-,13+,14-/m0/s1
InChIKeyQLFQTUHEFRXFOR-FZZIBODNSA-N
MW268.31 g/mol
LogP1.63
Rot. Bonds3

About methyl 3-[(3aR,5S,7aR)-5,7a-dimethyl-2,4-dioxo-3,5,6,7-tetrahydro-1-benzofuran-3a-yl]propanoate

methyl 3-[(3aR,5S,7aR)-5,7a-dimethyl-2,4-dioxo-3,5,6,7-tetrahydro-1-benzofuran-3a-yl]propanoate (PubChem CID 23253647) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 3-[(3aR,5S,7aR)-5,7a-dimethyl-2,4-dioxo-3,5,6,7-tetrahydro-1-benzofuran-3a-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3aR,5S,7aR)-5,7a-dimethyl-2,4-dioxo-3,5,6,7-tetrahydro-1-benzofuran-3a-yl]propanoate
PubChem CID23253647
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl 3-[(3aR,5S,7aR)-5,7a-dimethyl-2,4-dioxo-3,5,6,7-tetrahydro-1-benzofuran-3a-yl]propanoate
SMILESCOC(=O)CC[C@@]12CC(=O)O[C@]1(C)CC[C@H](C)C2=O
InChIInChI=1S/C14H20O5/c1-9-4-6-13(2)14(12(9)17,8-11(16)19-13)7-5-10(15)18-3/h9H,4-8H2,1-3H3/t9-,13+,14-/m0/s1
InChIKeyQLFQTUHEFRXFOR-FZZIBODNSA-N
XLogP1.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(3aR,5S,7aR)-5,7a-dimethyl-2,4-dioxo-3,5,6,7-tetrahydro-1-benzofuran-3a-yl]propanoate with MolForge

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Related Compounds

methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate
CID 10593242
Methyl trans-5,8,8-trimethyl-7-oxo-6-oxabicyclo(3.2.1)octane-2-carboxylate
CID 597176
[(1R,3aR,5R,6S,7S,7aS)-7-acetyl-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate
CID 117826498
Methyl 6-acetyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate
CID 163711275
methyl (1S,3S,4R)-4-hydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocyclohexane-1-carboxylate
CID 10499519
methyl (3S,3aS,7aS)-3-acetyl-4-formyl-3a,5-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-5-carboxylate
CID 10827762
methyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate
CID 10924004
[(2S)-2-[(5S,6R,9S)-9-methyl-3,10-dioxo-2-oxaspiro[4.5]decan-6-yl]propyl] 2,2-dimethylpropanoate
CID 11416079
6,6,7a-Trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione
CID 15621670
(3aR,7aR)-6,6,7a-trimethyl-3,3a,5,7-tetrahydro-1-benzofuran-2,4-dione
CID 15621671
[(1S,2S,6S,7R,8S)-1,8-dimethyl-3,5,9-trioxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl] acetate
CID 21675364
Methyl 2,6,6-trimethyl-4-oxo-3,3a,5,7-tetrahydro-1-benzofuran-7a-ylium-2-carboxylate
CID 21859283

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aR,5S,7aR)-5,7a-dimethyl-2,4-dioxo-3,5,6,7-tetrahydro-1-benzofuran-3a-yl]propanoate?
The IUPAC name of methyl 3-[(3aR,5S,7aR)-5,7a-dimethyl-2,4-dioxo-3,5,6,7-tetrahydro-1-benzofuran-3a-yl]propanoate (CID 23253647) is methyl 3-[(3aR,5S,7aR)-5,7a-dimethyl-2,4-dioxo-3,5,6,7-tetrahydro-1-benzofuran-3a-yl]propanoate.
What is the SMILES notation for methyl 3-[(3aR,5S,7aR)-5,7a-dimethyl-2,4-dioxo-3,5,6,7-tetrahydro-1-benzofuran-3a-yl]propanoate?
The canonical SMILES for methyl 3-[(3aR,5S,7aR)-5,7a-dimethyl-2,4-dioxo-3,5,6,7-tetrahydro-1-benzofuran-3a-yl]propanoate is COC(=O)CC[C@@]12CC(=O)O[C@]1(C)CC[C@H](C)C2=O.
What is the InChIKey of methyl 3-[(3aR,5S,7aR)-5,7a-dimethyl-2,4-dioxo-3,5,6,7-tetrahydro-1-benzofuran-3a-yl]propanoate?
The InChIKey is QLFQTUHEFRXFOR-FZZIBODNSA-N. The full InChI is InChI=1S/C14H20O5/c1-9-4-6-13(2)14(12(9)17,8-11(16)19-13)7-5-10(15)18-3/h9H,4-8H2,1-3H3/t9-,13+,14-/m0/s1.
What are the key properties of methyl 3-[(3aR,5S,7aR)-5,7a-dimethyl-2,4-dioxo-3,5,6,7-tetrahydro-1-benzofuran-3a-yl]propanoate?
methyl 3-[(3aR,5S,7aR)-5,7a-dimethyl-2,4-dioxo-3,5,6,7-tetrahydro-1-benzofuran-3a-yl]propanoate has a molecular weight of 268.31 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aR,5S,7aR)-5,7a-dimethyl-2,4-dioxo-3,5,6,7-tetrahydro-1-benzofuran-3a-yl]propanoate is sourced from PubChem (CID 23253647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).