methyl 2-[6-[[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C24H28O4 — CID 67815043

IUPACmethyl 2-[6-[[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4cc(C(C)(C)C)ccc43)ccc21
InChIInChI=1S/C24H28O4/c1-24(2,3)17-6-8-19-15(11-17)5-10-21(19)28-18-7-9-20-16(12-23(25)26-4)14-27-22(20)13-18/h6-9,11,13,16,21H,5,10,12,14H2,1-4H3/t16?,21-/m1/s1
InChIKeyXTKSKYUGGZCUBC-CAWMZFRYSA-N
MW380.48 g/mol
LogP5.09
Rot. Bonds4

About methyl 2-[6-[[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 67815043) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID67815043
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Namemethyl 2-[6-[[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4cc(C(C)(C)C)ccc43)ccc21
InChIInChI=1S/C24H28O4/c1-24(2,3)17-6-8-19-15(11-17)5-10-21(19)28-18-7-9-20-16(12-23(25)26-4)14-27-22(20)13-18/h6-9,11,13,16,21H,5,10,12,14H2,1-4H3/t16?,21-/m1/s1
InChIKeyXTKSKYUGGZCUBC-CAWMZFRYSA-N
XLogP5.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 67815043) is methyl 2-[6-[[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(O[C@@H]3CCc4cc(C(C)(C)C)ccc43)ccc21.
What is the InChIKey of methyl 2-[6-[[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is XTKSKYUGGZCUBC-CAWMZFRYSA-N. The full InChI is InChI=1S/C24H28O4/c1-24(2,3)17-6-8-19-15(11-17)5-10-21(19)28-18-7-9-20-16(12-23(25)26-4)14-27-22(20)13-18/h6-9,11,13,16,21H,5,10,12,14H2,1-4H3/t16?,21-/m1/s1.
What are the key properties of methyl 2-[6-[[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 380.48 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 67815043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).