methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate

C27H30O8S — CID 11548039

IUPACmethyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate
SMILESCOC(=O)CC1CCC/C1=C\Cc1c(OC)c(C)c2c(c1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC2
InChIInChI=1S/C27H30O8S/c1-16-8-11-20(12-9-16)36(30,31)35-26-21(13-10-18-6-5-7-19(18)14-23(28)32-3)25(33-4)17(2)22-15-34-27(29)24(22)26/h8-12,19H,5-7,13-15H2,1-4H3/b18-10+
InChIKeyDLDGJQYVXVRXAY-VCHYOVAHSA-N
MW514.60 g/mol
LogP4.58
Rot. Bonds8

About methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate

methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate (PubChem CID 11548039) has the molecular formula C27H30O8S and a molecular weight of 514.60 g/mol. Its IUPAC name is methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate
PubChem CID11548039
Molecular FormulaC27H30O8S
Molecular Weight514.60 g/mol
Exact Mass514.17
IUPAC Namemethyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate
SMILESCOC(=O)CC1CCC/C1=C\Cc1c(OC)c(C)c2c(c1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC2
InChIInChI=1S/C27H30O8S/c1-16-8-11-20(12-9-16)36(30,31)35-26-21(13-10-18-6-5-7-19(18)14-23(28)32-3)25(33-4)17(2)22-15-34-27(29)24(22)26/h8-12,19H,5-7,13-15H2,1-4H3/b18-10+
InChIKeyDLDGJQYVXVRXAY-VCHYOVAHSA-N
XLogP4.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate?
The IUPAC name of 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) is methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate?
The canonical SMILES for methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate is COC(=O)CC1CCC/C1=C\Cc1c(OC)c(C)c2c(c1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC2.
What is the InChIKey of methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate?
The InChIKey is DLDGJQYVXVRXAY-VCHYOVAHSA-N. The full InChI is InChI=1S/C27H30O8S/c1-16-8-11-20(12-9-16)36(30,31)35-26-21(13-10-18-6-5-7-19(18)14-23(28)32-3)25(33-4)17(2)22-15-34-27(29)24(22)26/h8-12,19H,5-7,13-15H2,1-4H3/b18-10+.
What are the key properties of methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate?
methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate has a molecular weight of 514.60 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate is sourced from PubChem (CID 11548039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).