methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C32H35FO6S — CID 118901334

IUPACmethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOCCCS(=O)c1cc(C)c(-c2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)OC)c(C)c1
InChIInChI=1S/C32H35FO6S/c1-19-14-23(40(35)13-5-12-36-3)15-20(2)31(19)25-8-10-27(33)32-26(25)9-11-28(32)39-22-6-7-24-21(16-30(34)37-4)18-38-29(24)17-22/h6-8,10,14-15,17,21,28H,5,9,11-13,16,18H2,1-4H3/t21-,28-,40?/m1/s1
InChIKeyOGTXLPSQKBLBHX-AYXWBAEFSA-N
MW566.69 g/mol
LogP6.36
Rot. Bonds10

About methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 118901334) has the molecular formula C32H35FO6S and a molecular weight of 566.69 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfinyl)-2,6-dimethylphenyl]-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-[4-(3-methoxypropylsulfinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID118901334
Molecular FormulaC32H35FO6S
Molecular Weight566.69 g/mol
Exact Mass566.21
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOCCCS(=O)c1cc(C)c(-c2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)OC)c(C)c1
InChIInChI=1S/C32H35FO6S/c1-19-14-23(40(35)13-5-12-36-3)15-20(2)31(19)25-8-10-27(33)32-26(25)9-11-28(32)39-22-6-7-24-21(16-30(34)37-4)18-38-29(24)17-22/h6-8,10,14-15,17,21,28H,5,9,11-13,16,18H2,1-4H3/t21-,28-,40?/m1/s1
InChIKeyOGTXLPSQKBLBHX-AYXWBAEFSA-N
XLogP6.36
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfinyl)-2,6-dimethylphenyl]-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-[4-(3-methoxypropylsulfinyl)-2,6-dimethylphenyl]-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-[4-(3-methoxypropylsulfinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 118901334) is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfinyl)-2,6-dimethylphenyl]-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-[4-(3-methoxypropylsulfinyl)-2,6-dimethylphenyl]-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-[4-(3-methoxypropylsulfinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COCCCS(=O)c1cc(C)c(-c2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)OC)c(C)c1.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is OGTXLPSQKBLBHX-AYXWBAEFSA-N. The full InChI is InChI=1S/C32H35FO6S/c1-19-14-23(40(35)13-5-12-36-3)15-20(2)31(19)25-8-10-27(33)32-26(25)9-11-28(32)39-22-6-7-24-21(16-30(34)37-4)18-38-29(24)17-22/h6-8,10,14-15,17,21,28H,5,9,11-13,16,18H2,1-4H3/t21-,28-,40?/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 566.69 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 118901334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).