methyl (E)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate

C30H30O7S — CID 10530370

IUPACmethyl (E)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate
SMILESCOC(=O)CC/C(C)=C/Cc1c(OS(=O)(=O)c2ccc(C)cc2)c2c(c(C)c1-c1ccccc1)COC2=O
InChIInChI=1S/C30H30O7S/c1-19-10-14-23(15-11-19)38(33,34)37-29-24(16-12-20(2)13-17-26(31)35-4)27(22-8-6-5-7-9-22)21(3)25-18-36-30(32)28(25)29/h5-12,14-15H,13,16-18H2,1-4H3/b20-12+
InChIKeyKOBTZKRPHMCRMY-UDWIEESQSA-N
MW534.63 g/mol
LogP5.85
Rot. Bonds9

About methyl (E)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate

methyl (E)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate (PubChem CID 10530370) has the molecular formula C30H30O7S and a molecular weight of 534.63 g/mol. Its IUPAC name is methyl (E)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate
PubChem CID10530370
Molecular FormulaC30H30O7S
Molecular Weight534.63 g/mol
Exact Mass534.17
IUPAC Namemethyl (E)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate
SMILESCOC(=O)CC/C(C)=C/Cc1c(OS(=O)(=O)c2ccc(C)cc2)c2c(c(C)c1-c1ccccc1)COC2=O
InChIInChI=1S/C30H30O7S/c1-19-10-14-23(15-11-19)38(33,34)37-29-24(16-12-20(2)13-17-26(31)35-4)27(22-8-6-5-7-9-22)21(3)25-18-36-30(32)28(25)29/h5-12,14-15H,13,16-18H2,1-4H3/b20-12+
InChIKeyKOBTZKRPHMCRMY-UDWIEESQSA-N
XLogP5.85
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoic acid
CID 54009126
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
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
[5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate
CID 22858954
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
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
methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 10840171
methyl (E)-6-(4-cyano-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 139746357
methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 57157006

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate?
The IUPAC name of 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) is methyl (E)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate.
What is the SMILES notation for methyl (E)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate?
The canonical SMILES for methyl (E)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate is COC(=O)CC/C(C)=C/Cc1c(OS(=O)(=O)c2ccc(C)cc2)c2c(c(C)c1-c1ccccc1)COC2=O.
What is the InChIKey of methyl (E)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate?
The InChIKey is KOBTZKRPHMCRMY-UDWIEESQSA-N. The full InChI is InChI=1S/C30H30O7S/c1-19-10-14-23(15-11-19)38(33,34)37-29-24(16-12-20(2)13-17-26(31)35-4)27(22-8-6-5-7-9-22)21(3)25-18-36-30(32)28(25)29/h5-12,14-15H,13,16-18H2,1-4H3/b20-12+.
What are the key properties of methyl (E)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate?
methyl (E)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate has a molecular weight of 534.63 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate is sourced from PubChem (CID 10530370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).