methyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate

C15H22O5 — CID 10924004

IUPACmethyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate
SMILESCOC(=O)C[C@]1(C)C(=O)CC(C)(C)[C@@H]2OC(=O)C[C@@]21C
InChIInChI=1S/C15H22O5/c1-13(2)6-9(16)14(3,7-10(17)19-5)15(4)8-11(18)20-12(13)15/h12H,6-8H2,1-5H3/t12-,14+,15-/m0/s1
InChIKeyNUZZERAFEZGSDA-CFVMTHIKSA-N
MW282.34 g/mol
LogP1.88
Rot. Bonds2

About methyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate

methyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate (PubChem CID 10924004) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate
PubChem CID10924004
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate
SMILESCOC(=O)C[C@]1(C)C(=O)CC(C)(C)[C@@H]2OC(=O)C[C@@]21C
InChIInChI=1S/C15H22O5/c1-13(2)6-9(16)14(3,7-10(17)19-5)15(4)8-11(18)20-12(13)15/h12H,6-8H2,1-5H3/t12-,14+,15-/m0/s1
InChIKeyNUZZERAFEZGSDA-CFVMTHIKSA-N
XLogP1.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate 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
(3R,3aS,6R,7aS)-3,6-dimethyl-7-(3-oxobutyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 101224066
(3aR,7S,7aR)-7-methoxy-3a,7a-dimethyl-6,7-dihydro-4H-2-benzofuran-1,3,5-trione
CID 14901565
methyl 3,5a,8-trimethyl-2-oxo-3a,4,5,6,7,8,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-7-carboxylate
CID 12922891
(1,3-Dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate
CID 90164719
(3R,3aS,4S,5S,6R,7aR)-4-acetyl-6-hydroxy-3,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 117826484
[(1R,3aR,5R,6S,7S,7aS)-7-formyl-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate
CID 117826497
[(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
butyl (3R,3aR,4S,5S,6R,7aR)-6-acetyloxy-3,5-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-carboxylate
CID 117828225
3,3a,5-trimethyl-4,5,7,7a-tetrahydro-3H-2-benzofuran-1,6-dione
CID 123704509
[7-(methoxymethyl)-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate
CID 123797903
6-Acetyl-5,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
CID 123824699

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate?
The IUPAC name of methyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate (CID 10924004) is methyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate is COC(=O)C[C@]1(C)C(=O)CC(C)(C)[C@@H]2OC(=O)C[C@@]21C.
What is the InChIKey of methyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate?
The InChIKey is NUZZERAFEZGSDA-CFVMTHIKSA-N. The full InChI is InChI=1S/C15H22O5/c1-13(2)6-9(16)14(3,7-10(17)19-5)15(4)8-11(18)20-12(13)15/h12H,6-8H2,1-5H3/t12-,14+,15-/m0/s1.
What are the key properties of methyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate?
methyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate has a molecular weight of 282.34 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate is sourced from PubChem (CID 10924004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).