methyl 2-(4-dimethoxyphosphorylbut-2-enyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

C24H33O9P — CID 76546188

IUPACmethyl 2-(4-dimethoxyphosphorylbut-2-enyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCOC(=O)C(CC=CCP(=O)(OC)OC)CC(C)=CCc1c(O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C24H33O9P/c1-15(13-17(23(26)30-4)9-7-8-12-34(28,31-5)32-6)10-11-18-21(25)20-19(14-33-24(20)27)16(2)22(18)29-3/h7-8,10,17,25H,9,11-14H2,1-6H3
InChIKeyJGKYQHWOHLLHHO-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.48
Rot. Bonds12

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

methyl 2-(4-dimethoxyphosphorylbut-2-enyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (PubChem CID 76546188) has the molecular formula C24H33O9P and a molecular weight of 496.49 g/mol. Its IUPAC name is methyl 2-(4-dimethoxyphosphorylbut-2-enyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl 2-(4-dimethoxyphosphorylbut-2-enyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
PubChem CID76546188
Molecular FormulaC24H33O9P
Molecular Weight496.49 g/mol
Exact Mass496.19
IUPAC Namemethyl 2-(4-dimethoxyphosphorylbut-2-enyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCOC(=O)C(CC=CCP(=O)(OC)OC)CC(C)=CCc1c(O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C24H33O9P/c1-15(13-17(23(26)30-4)9-7-8-12-34(28,31-5)32-6)10-11-18-21(25)20-19(14-33-24(20)27)16(2)22(18)29-3/h7-8,10,17,25H,9,11-14H2,1-6H3
InChIKeyJGKYQHWOHLLHHO-UHFFFAOYSA-N
XLogP4.48
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-dimethoxyphosphorylbut-2-enyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The IUPAC name of 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) is methyl 2-(4-dimethoxyphosphorylbut-2-enyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.
What is the SMILES notation for methyl 2-(4-dimethoxyphosphorylbut-2-enyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The canonical SMILES for methyl 2-(4-dimethoxyphosphorylbut-2-enyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is COC(=O)C(CC=CCP(=O)(OC)OC)CC(C)=CCc1c(O)c2c(c(C)c1OC)COC2=O.
What is the InChIKey of methyl 2-(4-dimethoxyphosphorylbut-2-enyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The InChIKey is JGKYQHWOHLLHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33O9P/c1-15(13-17(23(26)30-4)9-7-8-12-34(28,31-5)32-6)10-11-18-21(25)20-19(14-33-24(20)27)16(2)22(18)29-3/h7-8,10,17,25H,9,11-14H2,1-6H3.
What are the key properties of methyl 2-(4-dimethoxyphosphorylbut-2-enyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
methyl 2-(4-dimethoxyphosphorylbut-2-enyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate has a molecular weight of 496.49 g/mol, XLogP of 4.48, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-dimethoxyphosphorylbut-2-enyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is sourced from PubChem (CID 76546188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).