methyl 2-[2-methyl-3-[[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]methyl]cyclopent-2-en-1-yl]acetate

C27H27F3O10S2 — CID 19437163

IUPACmethyl 2-[2-methyl-3-[[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]methyl]cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)CC1CCC(Cc2c(OS(=O)(=O)C(F)(F)F)c(C)c3c(c2OS(=O)(=O)c2ccc(C)cc2)C(=O)OC3)=C1C
InChIInChI=1S/C27H27F3O10S2/c1-14-5-9-19(10-6-14)41(33,34)39-25-20(11-17-7-8-18(15(17)2)12-22(31)37-4)24(40-42(35,36)27(28,29)30)16(3)21-13-38-26(32)23(21)25/h5-6,9-10,18H,7-8,11-13H2,1-4H3
InChIKeyVRPFJBYCBYFVSX-UHFFFAOYSA-N
MW632.63 g/mol
LogP4.80
Rot. Bonds9

About methyl 2-[2-methyl-3-[[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]methyl]cyclopent-2-en-1-yl]acetate

methyl 2-[2-methyl-3-[[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]methyl]cyclopent-2-en-1-yl]acetate (PubChem CID 19437163) has the molecular formula C27H27F3O10S2 and a molecular weight of 632.63 g/mol. Its IUPAC name is methyl 2-[2-methyl-3-[[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]methyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-3-[[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]methyl]cyclopent-2-en-1-yl]acetate
PubChem CID19437163
Molecular FormulaC27H27F3O10S2
Molecular Weight632.63 g/mol
Exact Mass632.10
IUPAC Namemethyl 2-[2-methyl-3-[[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]methyl]cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)CC1CCC(Cc2c(OS(=O)(=O)C(F)(F)F)c(C)c3c(c2OS(=O)(=O)c2ccc(C)cc2)C(=O)OC3)=C1C
InChIInChI=1S/C27H27F3O10S2/c1-14-5-9-19(10-6-14)41(33,34)39-25-20(11-17-7-8-18(15(17)2)12-22(31)37-4)24(40-42(35,36)27(28,29)30)16(3)21-13-38-26(32)23(21)25/h5-6,9-10,18H,7-8,11-13H2,1-4H3
InChIKeyVRPFJBYCBYFVSX-UHFFFAOYSA-N
XLogP4.80
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.63
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid
CID 18987779
methyl (E)-3,4-dimethyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoate
CID 86748921
4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoic acid
CID 54009126
methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate
CID 11548039
methyl 2-[2-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate
CID 90738516
3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate
CID 19425496
methyl (E)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate
CID 10530370
(3E)-3-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentane-1-carboxylic acid
CID 19425437
methyl 4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoate
CID 57184117
(E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 87914894
4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoic acid
CID 54246739
[5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate
CID 22858954

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-3-[[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]methyl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of methyl 2-[2-methyl-3-[[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]methyl]cyclopent-2-en-1-yl]acetate (CID 19437163) is methyl 2-[2-methyl-3-[[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]methyl]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-methyl-3-[[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]methyl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-[2-methyl-3-[[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]methyl]cyclopent-2-en-1-yl]acetate is COC(=O)CC1CCC(Cc2c(OS(=O)(=O)C(F)(F)F)c(C)c3c(c2OS(=O)(=O)c2ccc(C)cc2)C(=O)OC3)=C1C.
What is the InChIKey of methyl 2-[2-methyl-3-[[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]methyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is VRPFJBYCBYFVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3O10S2/c1-14-5-9-19(10-6-14)41(33,34)39-25-20(11-17-7-8-18(15(17)2)12-22(31)37-4)24(40-42(35,36)27(28,29)30)16(3)21-13-38-26(32)23(21)25/h5-6,9-10,18H,7-8,11-13H2,1-4H3.
What are the key properties of methyl 2-[2-methyl-3-[[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]methyl]cyclopent-2-en-1-yl]acetate?
methyl 2-[2-methyl-3-[[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]methyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 632.63 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-3-[[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]methyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 19437163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).