methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-[(E)-4-hydroxy-4-methylpent-1-enyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C31H32FNO6 — CID 90199574

IUPACmethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-[(E)-4-hydroxy-4-methylpent-1-enyl]-2-pyridinyl]oxy]-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(/C=C/CC(C)(C)O)cn5)ccc(F)c43)ccc21
InChIInChI=1S/C31H32FNO6/c1-31(2,35)14-4-5-19-6-13-28(33-17-19)39-25-12-10-24(32)30-23(25)9-11-26(30)38-21-7-8-22-20(15-29(34)36-3)18-37-27(22)16-21/h4-8,10,12-13,16-17,20,26,35H,9,11,14-15,18H2,1-3H3/b5-4+/t20-,26-/m1/s1
InChIKeyNOYKIQSHPUIFPQ-IJMPGPTRSA-N
MW533.60 g/mol
LogP6.29
Rot. Bonds9

About methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-[(E)-4-hydroxy-4-methylpent-1-enyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-[(E)-4-hydroxy-4-methylpent-1-enyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 90199574) has the molecular formula C31H32FNO6 and a molecular weight of 533.60 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-[(E)-4-hydroxy-4-methylpent-1-enyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-[(E)-4-hydroxy-4-methylpent-1-enyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID90199574
Molecular FormulaC31H32FNO6
Molecular Weight533.60 g/mol
Exact Mass533.22
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-[(E)-4-hydroxy-4-methylpent-1-enyl]-2-pyridinyl]oxy]-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(/C=C/CC(C)(C)O)cn5)ccc(F)c43)ccc21
InChIInChI=1S/C31H32FNO6/c1-31(2,35)14-4-5-19-6-13-28(33-17-19)39-25-12-10-24(32)30-23(25)9-11-26(30)38-21-7-8-22-20(15-29(34)36-3)18-37-27(22)16-21/h4-8,10,12-13,16-17,20,26,35H,9,11,14-15,18H2,1-3H3/b5-4+/t20-,26-/m1/s1
InChIKeyNOYKIQSHPUIFPQ-IJMPGPTRSA-N
XLogP6.29
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-[(E)-4-hydroxy-4-methylpent-1-enyl]-2-pyridinyl]oxy]-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)-7-fluoro-4-[[5-[(E)-4-hydroxy-4-methylpent-1-enyl]-2-pyridinyl]oxy]-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)-7-fluoro-4-[[5-[(E)-4-hydroxy-4-methylpent-1-enyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 90199574) is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-[(E)-4-hydroxy-4-methylpent-1-enyl]-2-pyridinyl]oxy]-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)-7-fluoro-4-[[5-[(E)-4-hydroxy-4-methylpent-1-enyl]-2-pyridinyl]oxy]-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)-7-fluoro-4-[[5-[(E)-4-hydroxy-4-methylpent-1-enyl]-2-pyridinyl]oxy]-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(/C=C/CC(C)(C)O)cn5)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-[(E)-4-hydroxy-4-methylpent-1-enyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is NOYKIQSHPUIFPQ-IJMPGPTRSA-N. The full InChI is InChI=1S/C31H32FNO6/c1-31(2,35)14-4-5-19-6-13-28(33-17-19)39-25-12-10-24(32)30-23(25)9-11-26(30)38-21-7-8-22-20(15-29(34)36-3)18-37-27(22)16-21/h4-8,10,12-13,16-17,20,26,35H,9,11,14-15,18H2,1-3H3/b5-4+/t20-,26-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-[(E)-4-hydroxy-4-methylpent-1-enyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-[(E)-4-hydroxy-4-methylpent-1-enyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 533.60 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-[(E)-4-hydroxy-4-methylpent-1-enyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 90199574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).