ethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-1-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate

C20H27NO8S — CID 54298997

IUPACethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-1-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate
SMILESCCOC(=O)C(CC(C)=CCC1OC(=O)c2c(O)cc(OC)c(C)c21)NS(C)(=O)=O
InChIInChI=1S/C20H27NO8S/c1-6-28-19(23)13(21-30(5,25)26)9-11(2)7-8-15-17-12(3)16(27-4)10-14(22)18(17)20(24)29-15/h7,10,13,15,21-22H,6,8-9H2,1-5H3
InChIKeySCVOPUDSAZXTOJ-UHFFFAOYSA-N
MW441.50 g/mol
LogP2.13
Rot. Bonds9

About ethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-1-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate

ethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-1-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate (PubChem CID 54298997) has the molecular formula C20H27NO8S and a molecular weight of 441.50 g/mol. Its IUPAC name is ethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-1-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate.

Molecular Properties

Compound Nameethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-1-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate
PubChem CID54298997
Molecular FormulaC20H27NO8S
Molecular Weight441.50 g/mol
Exact Mass441.15
IUPAC Nameethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-1-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate
SMILESCCOC(=O)C(CC(C)=CCC1OC(=O)c2c(O)cc(OC)c(C)c21)NS(C)(=O)=O
InChIInChI=1S/C20H27NO8S/c1-6-28-19(23)13(21-30(5,25)26)9-11(2)7-8-15-17-12(3)16(27-4)10-14(22)18(17)20(24)29-15/h7,10,13,15,21-22H,6,8-9H2,1-5H3
InChIKeySCVOPUDSAZXTOJ-UHFFFAOYSA-N
XLogP2.13
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-1-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate?
The IUPAC name of ethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-1-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate (CID 54298997) is ethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-1-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate.
What is the SMILES notation for ethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-1-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate?
The canonical SMILES for ethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-1-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate is CCOC(=O)C(CC(C)=CCC1OC(=O)c2c(O)cc(OC)c(C)c21)NS(C)(=O)=O.
What is the InChIKey of ethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-1-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate?
The InChIKey is SCVOPUDSAZXTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO8S/c1-6-28-19(23)13(21-30(5,25)26)9-11(2)7-8-15-17-12(3)16(27-4)10-14(22)18(17)20(24)29-15/h7,10,13,15,21-22H,6,8-9H2,1-5H3.
What are the key properties of ethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-1-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate?
ethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-1-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate has a molecular weight of 441.50 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-1-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate is sourced from PubChem (CID 54298997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).