[(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate

C17H20O3 — CID 102282187

IUPAC[(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate
SMILESC[C@@H]1O[C@H]2CCC[C@@H](OC(=O)c3ccccc3)[C@@]23C[C@@H]13
InChIInChI=1S/C17H20O3/c1-11-13-10-17(13)14(19-11)8-5-9-15(17)20-16(18)12-6-3-2-4-7-12/h2-4,6-7,11,13-15H,5,8-10H2,1H3/t11-,13-,14-,15+,17+/m0/s1
InChIKeyDEWGVWADTWTATD-XMSFWSCYSA-N
MW272.34 g/mol
LogP3.19
Rot. Bonds2

About [(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate

[(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate (PubChem CID 102282187) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is [(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate.

Molecular Properties

Compound Name[(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate
PubChem CID102282187
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name[(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate
SMILESC[C@@H]1O[C@H]2CCC[C@@H](OC(=O)c3ccccc3)[C@@]23C[C@@H]13
InChIInChI=1S/C17H20O3/c1-11-13-10-17(13)14(19-11)8-5-9-15(17)20-16(18)12-6-3-2-4-7-12/h2-4,6-7,11,13-15H,5,8-10H2,1H3/t11-,13-,14-,15+,17+/m0/s1
InChIKeyDEWGVWADTWTATD-XMSFWSCYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate?
The IUPAC name of [(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate (CID 102282187) is [(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate.
What is the SMILES notation for [(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate?
The canonical SMILES for [(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate is C[C@@H]1O[C@H]2CCC[C@@H](OC(=O)c3ccccc3)[C@@]23C[C@@H]13.
What is the InChIKey of [(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate?
The InChIKey is DEWGVWADTWTATD-XMSFWSCYSA-N. The full InChI is InChI=1S/C17H20O3/c1-11-13-10-17(13)14(19-11)8-5-9-15(17)20-16(18)12-6-3-2-4-7-12/h2-4,6-7,11,13-15H,5,8-10H2,1H3/t11-,13-,14-,15+,17+/m0/s1.
What are the key properties of [(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate?
[(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate has a molecular weight of 272.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate is sourced from PubChem (CID 102282187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).