(2R,3aR,7aR)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4-tetrahydro-1-benzofuran-5-one

C13H20O3 — CID 101044805

IUPAC(2R,3aR,7aR)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESCC(C)(C)O[C@H]1C[C@@H]2CC(=O)C=C[C@]2(C)O1
InChIInChI=1S/C13H20O3/c1-12(2,3)15-11-8-9-7-10(14)5-6-13(9,4)16-11/h5-6,9,11H,7-8H2,1-4H3/t9-,11+,13-/m0/s1
InChIKeyAPGVDCYWPQTRSA-NDMJEZRESA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds1

About (2R,3aR,7aR)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4-tetrahydro-1-benzofuran-5-one

(2R,3aR,7aR)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4-tetrahydro-1-benzofuran-5-one (PubChem CID 101044805) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2R,3aR,7aR)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4-tetrahydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(2R,3aR,7aR)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4-tetrahydro-1-benzofuran-5-one
PubChem CID101044805
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2R,3aR,7aR)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESCC(C)(C)O[C@H]1C[C@@H]2CC(=O)C=C[C@]2(C)O1
InChIInChI=1S/C13H20O3/c1-12(2,3)15-11-8-9-7-10(14)5-6-13(9,4)16-11/h5-6,9,11H,7-8H2,1-4H3/t9-,11+,13-/m0/s1
InChIKeyAPGVDCYWPQTRSA-NDMJEZRESA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,7aR)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The IUPAC name of (2R,3aR,7aR)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4-tetrahydro-1-benzofuran-5-one (CID 101044805) is (2R,3aR,7aR)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4-tetrahydro-1-benzofuran-5-one.
What is the SMILES notation for (2R,3aR,7aR)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The canonical SMILES for (2R,3aR,7aR)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4-tetrahydro-1-benzofuran-5-one is CC(C)(C)O[C@H]1C[C@@H]2CC(=O)C=C[C@]2(C)O1.
What is the InChIKey of (2R,3aR,7aR)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The InChIKey is APGVDCYWPQTRSA-NDMJEZRESA-N. The full InChI is InChI=1S/C13H20O3/c1-12(2,3)15-11-8-9-7-10(14)5-6-13(9,4)16-11/h5-6,9,11H,7-8H2,1-4H3/t9-,11+,13-/m0/s1.
What are the key properties of (2R,3aR,7aR)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
(2R,3aR,7aR)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4-tetrahydro-1-benzofuran-5-one has a molecular weight of 224.30 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,7aR)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4-tetrahydro-1-benzofuran-5-one is sourced from PubChem (CID 101044805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).