6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one

C18H25O6P — CID 86610204

IUPAC6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one
SMILESCCc1c(C)c2c(c(O)c1CC=C(C)CP(=O)(OC)OC)C(=O)OC2
InChIInChI=1S/C18H25O6P/c1-6-13-12(3)15-9-24-18(20)16(15)17(19)14(13)8-7-11(2)10-25(21,22-4)23-5/h7,19H,6,8-10H2,1-5H3
InChIKeyLKAOQDGMBMDHJY-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.91
Rot. Bonds7

About 6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one

6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one (PubChem CID 86610204) has the molecular formula C18H25O6P and a molecular weight of 368.37 g/mol. Its IUPAC name is 6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one
PubChem CID86610204
Molecular FormulaC18H25O6P
Molecular Weight368.37 g/mol
Exact Mass368.14
IUPAC Name6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one
SMILESCCc1c(C)c2c(c(O)c1CC=C(C)CP(=O)(OC)OC)C(=O)OC2
InChIInChI=1S/C18H25O6P/c1-6-13-12(3)15-9-24-18(20)16(15)17(19)14(13)8-7-11(2)10-25(21,22-4)23-5/h7,19H,6,8-10H2,1-5H3
InChIKeyLKAOQDGMBMDHJY-UHFFFAOYSA-N
XLogP3.91
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one (CID 86610204) is 6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one is CCc1c(C)c2c(c(O)c1CC=C(C)CP(=O)(OC)OC)C(=O)OC2.
What is the InChIKey of 6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is LKAOQDGMBMDHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25O6P/c1-6-13-12(3)15-9-24-18(20)16(15)17(19)14(13)8-7-11(2)10-25(21,22-4)23-5/h7,19H,6,8-10H2,1-5H3.
What are the key properties of 6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one?
6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 368.37 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 86610204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).