methyl 2-[6-[[(1R)-4-(2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C25H30O4 — CID 67812817

IUPACmethyl 2-[6-[[(1R)-4-(2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(CC(C)(C)C)cccc43)ccc21
InChIInChI=1S/C25H30O4/c1-25(2,3)14-16-6-5-7-21-19(16)10-11-22(21)29-18-8-9-20-17(12-24(26)27-4)15-28-23(20)13-18/h5-9,13,17,22H,10-12,14-15H2,1-4H3/t17?,22-/m1/s1
InChIKeyMQCIAKLEUADCIX-IVAFLUGOSA-N
MW394.51 g/mol
LogP5.38
Rot. Bonds5

About methyl 2-[6-[[(1R)-4-(2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[(1R)-4-(2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 67812817) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-4-(2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[(1R)-4-(2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID67812817
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Namemethyl 2-[6-[[(1R)-4-(2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(CC(C)(C)C)cccc43)ccc21
InChIInChI=1S/C25H30O4/c1-25(2,3)14-16-6-5-7-21-19(16)10-11-22(21)29-18-8-9-20-17(12-24(26)27-4)15-28-23(20)13-18/h5-9,13,17,22H,10-12,14-15H2,1-4H3/t17?,22-/m1/s1
InChIKeyMQCIAKLEUADCIX-IVAFLUGOSA-N
XLogP5.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.38
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)-4-(2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[(1R)-4-(2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 67812817) is methyl 2-[6-[[(1R)-4-(2,2-dimethylpropyl)-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)-4-(2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[(1R)-4-(2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(O[C@@H]3CCc4c(CC(C)(C)C)cccc43)ccc21.
What is the InChIKey of methyl 2-[6-[[(1R)-4-(2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is MQCIAKLEUADCIX-IVAFLUGOSA-N. The full InChI is InChI=1S/C25H30O4/c1-25(2,3)14-16-6-5-7-21-19(16)10-11-22(21)29-18-8-9-20-17(12-24(26)27-4)15-28-23(20)13-18/h5-9,13,17,22H,10-12,14-15H2,1-4H3/t17?,22-/m1/s1.
What are the key properties of methyl 2-[6-[[(1R)-4-(2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[(1R)-4-(2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 394.51 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(1R)-4-(2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 67812817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).