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

C26H32O5 — CID 67812914

IUPACmethyl 2-[6-[[(1R)-4-(1-methoxy-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(C(OC)C(C)(C)C)cccc43)ccc21
InChIInChI=1S/C26H32O5/c1-26(2,3)25(29-5)21-8-6-7-20-19(21)11-12-22(20)31-17-9-10-18-16(13-24(27)28-4)15-30-23(18)14-17/h6-10,14,16,22,25H,11-13,15H2,1-5H3/t16?,22-,25?/m1/s1
InChIKeyIGWOROOSCNTYBJ-PMBLGMBLSA-N
MW424.54 g/mol
LogP5.53
Rot. Bonds6

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

methyl 2-[6-[[(1R)-4-(1-methoxy-2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 67812914) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-4-(1-methoxy-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-(1-methoxy-2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID67812914
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Namemethyl 2-[6-[[(1R)-4-(1-methoxy-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(C(OC)C(C)(C)C)cccc43)ccc21
InChIInChI=1S/C26H32O5/c1-26(2,3)25(29-5)21-8-6-7-20-19(21)11-12-22(20)31-17-9-10-18-16(13-24(27)28-4)15-30-23(18)14-17/h6-10,14,16,22,25H,11-13,15H2,1-5H3/t16?,22-,25?/m1/s1
InChIKeyIGWOROOSCNTYBJ-PMBLGMBLSA-N
XLogP5.53
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

methyl 2-[(3S)-6-[[(1R)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67950957
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
methyl 2-[6-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67812846
methyl 2-[6-[[4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 77359769
methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 129391607
methyl 2-[(3S)-6-[[4-(2-cyanopropan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67813617
2-[6-[[(1R)-4-propan-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71059168
methyl 2-[6-[[(1R)-4-bromo-5-chloro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 121407919
methyl 2-[(3S)-6-[[(1R)-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86674163
methyl 2-[(3S)-6-[[(1R)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-ol
CID 157183828
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
methyl 2-[(3S)-6-[[(1R)-4-(2,6,6-trimethylcyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67814944

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-4-(1-methoxy-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-(1-methoxy-2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 67812914) is methyl 2-[6-[[(1R)-4-(1-methoxy-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-(1-methoxy-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-(1-methoxy-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(C(OC)C(C)(C)C)cccc43)ccc21.
What is the InChIKey of methyl 2-[6-[[(1R)-4-(1-methoxy-2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is IGWOROOSCNTYBJ-PMBLGMBLSA-N. The full InChI is InChI=1S/C26H32O5/c1-26(2,3)25(29-5)21-8-6-7-20-19(21)11-12-22(20)31-17-9-10-18-16(13-24(27)28-4)15-30-23(18)14-17/h6-10,14,16,22,25H,11-13,15H2,1-5H3/t16?,22-,25?/m1/s1.
What are the key properties of methyl 2-[6-[[(1R)-4-(1-methoxy-2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[(1R)-4-(1-methoxy-2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 424.54 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(1R)-4-(1-methoxy-2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 67812914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).