7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one

C22H25O6P — CID 142962341

IUPAC7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)COCPOc1ccccc1)C(=O)OC2
InChIInChI=1S/C22H25O6P/c1-14(11-26-13-29-28-16-7-5-4-6-8-16)9-10-17-20(23)19-18(12-27-22(19)24)15(2)21(17)25-3/h4-9,23,29H,10-13H2,1-3H3/b14-9+
InChIKeyOXMWGUTUHKGLIU-NTEUORMPSA-N
MW416.41 g/mol
LogP4.52
Rot. Bonds9

About 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one

7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one (PubChem CID 142962341) has the molecular formula C22H25O6P and a molecular weight of 416.41 g/mol. Its IUPAC name is 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one
PubChem CID142962341
Molecular FormulaC22H25O6P
Molecular Weight416.41 g/mol
Exact Mass416.14
IUPAC Name7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)COCPOc1ccccc1)C(=O)OC2
InChIInChI=1S/C22H25O6P/c1-14(11-26-13-29-28-16-7-5-4-6-8-16)9-10-17-20(23)19-18(12-27-22(19)24)15(2)21(17)25-3/h4-9,23,29H,10-13H2,1-3H3/b14-9+
InChIKeyOXMWGUTUHKGLIU-NTEUORMPSA-N
XLogP4.52
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 142962688
hydroxy-[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]-oxophosphanium
CID 72563973
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 59794479
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-propan-2-yloxyphosphinic acid
CID 76543651
zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
CID 11411441
(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
(E)-7-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-5-methyl-N-trityloxyhept-5-enamide
CID 24749075
phosphanyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 162423388
chloro (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 142963071

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one?
The IUPAC name of 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one (CID 142962341) is 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one is COc1c(C)c2c(c(O)c1C/C=C(\C)COCPOc1ccccc1)C(=O)OC2.
What is the InChIKey of 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one?
The InChIKey is OXMWGUTUHKGLIU-NTEUORMPSA-N. The full InChI is InChI=1S/C22H25O6P/c1-14(11-26-13-29-28-16-7-5-4-6-8-16)9-10-17-20(23)19-18(12-27-22(19)24)15(2)21(17)25-3/h4-9,23,29H,10-13H2,1-3H3/b14-9+.
What are the key properties of 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one?
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one has a molecular weight of 416.41 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 142962341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).