methyl 2-[6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C32H36O8S — CID 59342571

IUPACmethyl 2-[6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(OCc3cccc(-c4c(C)cc(OCC5(O)CCS(=O)(=O)CC5)cc4C)c3)ccc21
InChIInChI=1S/C32H36O8S/c1-21-13-27(40-20-32(34)9-11-41(35,36)12-10-32)14-22(2)31(21)24-6-4-5-23(15-24)18-38-26-7-8-28-25(16-30(33)37-3)19-39-29(28)17-26/h4-8,13-15,17,25,34H,9-12,16,18-20H2,1-3H3
InChIKeyFGYTZAOHWXSQJA-UHFFFAOYSA-N
MW580.70 g/mol
LogP4.91
Rot. Bonds9

About methyl 2-[6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 59342571) has the molecular formula C32H36O8S and a molecular weight of 580.70 g/mol. Its IUPAC name is methyl 2-[6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID59342571
Molecular FormulaC32H36O8S
Molecular Weight580.70 g/mol
Exact Mass580.21
IUPAC Namemethyl 2-[6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(OCc3cccc(-c4c(C)cc(OCC5(O)CCS(=O)(=O)CC5)cc4C)c3)ccc21
InChIInChI=1S/C32H36O8S/c1-21-13-27(40-20-32(34)9-11-41(35,36)12-10-32)14-22(2)31(21)24-6-4-5-23(15-24)18-38-26-7-8-28-25(16-30(33)37-3)19-39-29(28)17-26/h4-8,13-15,17,25,34H,9-12,16,18-20H2,1-3H3
InChIKeyFGYTZAOHWXSQJA-UHFFFAOYSA-N
XLogP4.91
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.70
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S)-6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
CID 66621421
methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 141472796
methyl 2-[(3S)-6-[[3-(4-cyclopentyloxy-2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 73388924
methyl 2-[(3S)-6-[[3-[4-[2-(3-chloropropylsulfonylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 141472801
methyl 2-[6-[[3-[4-(cyclohexylcarbamoylamino)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 141374177
2-[6-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23157271
methyl 2-[(3S)-6-[[3-(7-fluoro-4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 144747031
2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123746153
2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 163527218
2-[6-[[3-[4-(cyclohexylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 144836540
2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 118051808
2-[6-[[3-[2,6-dimethyl-4-[(3-methyl-1-methylsulfonylpyrrolidin-3-yl)methoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 118054445

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 59342571) is methyl 2-[6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OCc3cccc(-c4c(C)cc(OCC5(O)CCS(=O)(=O)CC5)cc4C)c3)ccc21.
What is the InChIKey of methyl 2-[6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is FGYTZAOHWXSQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O8S/c1-21-13-27(40-20-32(34)9-11-41(35,36)12-10-32)14-22(2)31(21)24-6-4-5-23(15-24)18-38-26-7-8-28-25(16-30(33)37-3)19-39-29(28)17-26/h4-8,13-15,17,25,34H,9-12,16,18-20H2,1-3H3.
What are the key properties of methyl 2-[6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 580.70 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 59342571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).