(E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

C26H28O7S — CID 87914894

IUPAC(E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESC/C(=C\Cc1c(OS(=O)(=O)c2ccc(C)cc2)c2c(c(C)c1C1CC1)COC2=O)CCC(=O)O
InChIInChI=1S/C26H28O7S/c1-15-4-10-19(11-5-15)34(30,31)33-25-20(12-6-16(2)7-13-22(27)28)23(18-8-9-18)17(3)21-14-32-26(29)24(21)25/h4-6,10-11,18H,7-9,12-14H2,1-3H3,(H,27,28)/b16-6+
InChIKeyDRAPRZQBFAJOQM-OMCISZLKSA-N
MW484.57 g/mol
LogP4.97
Rot. Bonds9

About (E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

(E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 87914894) has the molecular formula C26H28O7S and a molecular weight of 484.57 g/mol. Its IUPAC name is (E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID87914894
Molecular FormulaC26H28O7S
Molecular Weight484.57 g/mol
Exact Mass484.16
IUPAC Name(E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESC/C(=C\Cc1c(OS(=O)(=O)c2ccc(C)cc2)c2c(c(C)c1C1CC1)COC2=O)CCC(=O)O
InChIInChI=1S/C26H28O7S/c1-15-4-10-19(11-5-15)34(30,31)33-25-20(12-6-16(2)7-13-22(27)28)23(18-8-9-18)17(3)21-14-32-26(29)24(21)25/h4-6,10-11,18H,7-9,12-14H2,1-3H3,(H,27,28)/b16-6+
InChIKeyDRAPRZQBFAJOQM-OMCISZLKSA-N
XLogP4.97
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate
CID 10530370
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
(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
[5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate
CID 22858954
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 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 (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
6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67854287
methyl 2-[2-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate
CID 90738516
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941

Frequently Asked Questions

What is the IUPAC name of (E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 87914894) is (E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is C/C(=C\Cc1c(OS(=O)(=O)c2ccc(C)cc2)c2c(c(C)c1C1CC1)COC2=O)CCC(=O)O.
What is the InChIKey of (E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is DRAPRZQBFAJOQM-OMCISZLKSA-N. The full InChI is InChI=1S/C26H28O7S/c1-15-4-10-19(11-5-15)34(30,31)33-25-20(12-6-16(2)7-13-22(27)28)23(18-8-9-18)17(3)21-14-32-26(29)24(21)25/h4-6,10-11,18H,7-9,12-14H2,1-3H3,(H,27,28)/b16-6+.
What are the key properties of (E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
(E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 484.57 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 87914894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).