[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-propan-2-yloxyphosphinic acid

C19H27O8P — CID 76543651

IUPAC[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-propan-2-yloxyphosphinic acid
SMILESCOc1c(C)c2c(c(O)c1CC=C(C)COCP(=O)(O)OC(C)C)C(=O)OC2
InChIInChI=1S/C19H27O8P/c1-11(2)27-28(22,23)10-25-8-12(3)6-7-14-17(20)16-15(9-26-19(16)21)13(4)18(14)24-5/h6,11,20H,7-10H2,1-5H3,(H,22,23)
InChIKeyUAVLVNVJTZOERC-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.45
Rot. Bonds9

About [4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-propan-2-yloxyphosphinic acid

[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-propan-2-yloxyphosphinic acid (PubChem CID 76543651) has the molecular formula C19H27O8P and a molecular weight of 414.39 g/mol. Its IUPAC name is [4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-propan-2-yloxyphosphinic acid.

Molecular Properties

Compound Name[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-propan-2-yloxyphosphinic acid
PubChem CID76543651
Molecular FormulaC19H27O8P
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-propan-2-yloxyphosphinic acid
SMILESCOc1c(C)c2c(c(O)c1CC=C(C)COCP(=O)(O)OC(C)C)C(=O)OC2
InChIInChI=1S/C19H27O8P/c1-11(2)27-28(22,23)10-25-8-12(3)6-7-14-17(20)16-15(9-26-19(16)21)13(4)18(14)24-5/h6,11,20H,7-10H2,1-5H3,(H,22,23)
InChIKeyUAVLVNVJTZOERC-UHFFFAOYSA-N
XLogP3.45
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 159795936
CID 159795936
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-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
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-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
ethyl (2S)-2-aminopropanoate;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-phenoxyphosphoryl]amino]propanoate;[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-phenoxyphosphinic acid;methane
CID 159808939
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one
CID 142962341
zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
CID 11411441
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
(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)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3,4-dimethylhex-4-enoic acid
CID 22860598

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-propan-2-yloxyphosphinic acid?
The IUPAC name of [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) is [4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-propan-2-yloxyphosphinic acid.
What is the SMILES notation for [4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-propan-2-yloxyphosphinic acid?
The canonical SMILES for [4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-propan-2-yloxyphosphinic acid is COc1c(C)c2c(c(O)c1CC=C(C)COCP(=O)(O)OC(C)C)C(=O)OC2.
What is the InChIKey of [4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-propan-2-yloxyphosphinic acid?
The InChIKey is UAVLVNVJTZOERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27O8P/c1-11(2)27-28(22,23)10-25-8-12(3)6-7-14-17(20)16-15(9-26-19(16)21)13(4)18(14)24-5/h6,11,20H,7-10H2,1-5H3,(H,22,23).
What are the key properties of [4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-propan-2-yloxyphosphinic acid?
[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-propan-2-yloxyphosphinic acid has a molecular weight of 414.39 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-propan-2-yloxyphosphinic acid is sourced from PubChem (CID 76543651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).