methyl 2-[(3S)-6-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyanophenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C33H36FNO6Si — CID 86722144

IUPACmethyl 2-[(3S)-6-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyanophenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc(O[Si](C)(C)C(C)(C)C)c(C#N)c5)ccc(F)c43)ccc21
InChIInChI=1S/C33H36FNO6Si/c1-33(2,3)42(5,6)41-27-12-8-22(15-20(27)18-35)39-28-14-11-26(34)32-25(28)10-13-29(32)40-23-7-9-24-21(16-31(36)37-4)19-38-30(24)17-23/h7-9,11-12,14-15,17,21,29H,10,13,16,19H2,1-6H3/t21-,29-/m1/s1
InChIKeyODNOXOUSBGFCBT-ONOMSOESSA-N
MW589.74 g/mol
LogP7.98
Rot. Bonds8

About methyl 2-[(3S)-6-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyanophenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyanophenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86722144) has the molecular formula C33H36FNO6Si and a molecular weight of 589.74 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyanophenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyanophenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86722144
Molecular FormulaC33H36FNO6Si
Molecular Weight589.74 g/mol
Exact Mass589.23
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyanophenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc(O[Si](C)(C)C(C)(C)C)c(C#N)c5)ccc(F)c43)ccc21
InChIInChI=1S/C33H36FNO6Si/c1-33(2,3)42(5,6)41-27-12-8-22(15-20(27)18-35)39-28-14-11-26(34)32-25(28)10-13-29(32)40-23-7-9-24-21(16-31(36)37-4)19-38-30(24)17-23/h7-9,11-12,14-15,17,21,29H,10,13,16,19H2,1-6H3/t21-,29-/m1/s1
InChIKeyODNOXOUSBGFCBT-ONOMSOESSA-N
XLogP7.98
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 2-[(3S)-6-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyanophenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyanophenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyanophenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86722144) is methyl 2-[(3S)-6-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyanophenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyanophenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyanophenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc(O[Si](C)(C)C(C)(C)C)c(C#N)c5)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyanophenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is ODNOXOUSBGFCBT-ONOMSOESSA-N. The full InChI is InChI=1S/C33H36FNO6Si/c1-33(2,3)42(5,6)41-27-12-8-22(15-20(27)18-35)39-28-14-11-26(34)32-25(28)10-13-29(32)40-23-7-9-24-21(16-31(36)37-4)19-38-30(24)17-23/h7-9,11-12,14-15,17,21,29H,10,13,16,19H2,1-6H3/t21-,29-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyanophenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyanophenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 589.74 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyanophenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86722144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).