ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate

C20H27NO8S — CID 86750888

IUPACethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate
SMILESCCOC(=O)C(C/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)NS(C)(=O)=O
InChIInChI=1S/C20H27NO8S/c1-6-28-19(23)15(21-30(5,25)26)9-11(2)7-8-13-17(22)16-14(10-29-20(16)24)12(3)18(13)27-4/h7,15,21-22H,6,8-10H2,1-5H3/b11-7+
InChIKeyTVAQYAXJJHXOOF-YRNVUSSQSA-N
MW441.50 g/mol
LogP1.74
Rot. Bonds9

About ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate

ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate (PubChem CID 86750888) has the molecular formula C20H27NO8S and a molecular weight of 441.50 g/mol. Its IUPAC name is ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate
PubChem CID86750888
Molecular FormulaC20H27NO8S
Molecular Weight441.50 g/mol
Exact Mass441.15
IUPAC Nameethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate
SMILESCCOC(=O)C(C/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)NS(C)(=O)=O
InChIInChI=1S/C20H27NO8S/c1-6-28-19(23)15(21-30(5,25)26)9-11(2)7-8-13-17(22)16-14(10-29-20(16)24)12(3)18(13)27-4/h7,15,21-22H,6,8-10H2,1-5H3/b11-7+
InChIKeyTVAQYAXJJHXOOF-YRNVUSSQSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-oxopropyl)hex-4-enoic acid
CID 59981603
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 142962688
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3,4-dimethylhex-4-enoic acid
CID 22860598
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,4-dimethylhex-4-enoic acid
CID 54097556
zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
CID 11411441
6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 59794479
methyl 2-(4-dimethoxyphosphorylbut-2-enyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 76546188
chloro (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 142963071
phosphanyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 162423388

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate?
The IUPAC name of ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate (CID 86750888) is ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate.
What is the SMILES notation for ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate?
The canonical SMILES for ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate is CCOC(=O)C(C/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)NS(C)(=O)=O.
What is the InChIKey of ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate?
The InChIKey is TVAQYAXJJHXOOF-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H27NO8S/c1-6-28-19(23)15(21-30(5,25)26)9-11(2)7-8-13-17(22)16-14(10-29-20(16)24)12(3)18(13)27-4/h7,15,21-22H,6,8-10H2,1-5H3/b11-7+.
What are the key properties of ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate?
ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate has a molecular weight of 441.50 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate is sourced from PubChem (CID 86750888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).