(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-1-enyl]-phenoxyphosphoryl]oxypropanoic acid

C24H27O9P — CID 123986846

IUPAC(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-1-enyl]-phenoxyphosphoryl]oxypropanoic acid
SMILESCOc1c(C)c2c(c(O)c1CC/C(C)=C/P(=O)(Oc1ccccc1)O[C@@H](C)C(=O)O)C(=O)OC2
InChIInChI=1S/C24H27O9P/c1-14(13-34(29,32-16(3)23(26)27)33-17-8-6-5-7-9-17)10-11-18-21(25)20-19(12-31-24(20)28)15(2)22(18)30-4/h5-9,13,16,25H,10-12H2,1-4H3,(H,26,27)/b14-13+/t16-,34?/m0/s1
InChIKeyNCZGFDXFHJJOPH-JIGQUMFASA-N
MW490.45 g/mol
LogP4.98
Rot. Bonds10

About (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-1-enyl]-phenoxyphosphoryl]oxypropanoic acid

(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-1-enyl]-phenoxyphosphoryl]oxypropanoic acid (PubChem CID 123986846) has the molecular formula C24H27O9P and a molecular weight of 490.45 g/mol. Its IUPAC name is (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-1-enyl]-phenoxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-1-enyl]-phenoxyphosphoryl]oxypropanoic acid
PubChem CID123986846
Molecular FormulaC24H27O9P
Molecular Weight490.45 g/mol
Exact Mass490.14
IUPAC Name(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-1-enyl]-phenoxyphosphoryl]oxypropanoic acid
SMILESCOc1c(C)c2c(c(O)c1CC/C(C)=C/P(=O)(Oc1ccccc1)O[C@@H](C)C(=O)O)C(=O)OC2
InChIInChI=1S/C24H27O9P/c1-14(13-34(29,32-16(3)23(26)27)33-17-8-6-5-7-9-17)10-11-18-21(25)20-19(12-31-24(20)28)15(2)22(18)30-4/h5-9,13,16,25H,10-12H2,1-4H3,(H,26,27)/b14-13+/t16-,34?/m0/s1
InChIKeyNCZGFDXFHJJOPH-JIGQUMFASA-N
XLogP4.98
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 57459871
(2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid
CID 73355587
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3,4-dimethylhex-4-enoic acid
CID 22860598
2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]propanoic acid
CID 66923324
6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid
CID 67735201
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
(2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]propanoic acid
CID 66923361
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
(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-4-methylpentanoic acid
CID 73357134
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one
CID 142962341

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-1-enyl]-phenoxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-1-enyl]-phenoxyphosphoryl]oxypropanoic acid (CID 123986846) is (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-1-enyl]-phenoxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-1-enyl]-phenoxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-1-enyl]-phenoxyphosphoryl]oxypropanoic acid is COc1c(C)c2c(c(O)c1CC/C(C)=C/P(=O)(Oc1ccccc1)O[C@@H](C)C(=O)O)C(=O)OC2.
What is the InChIKey of (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-1-enyl]-phenoxyphosphoryl]oxypropanoic acid?
The InChIKey is NCZGFDXFHJJOPH-JIGQUMFASA-N. The full InChI is InChI=1S/C24H27O9P/c1-14(13-34(29,32-16(3)23(26)27)33-17-8-6-5-7-9-17)10-11-18-21(25)20-19(12-31-24(20)28)15(2)22(18)30-4/h5-9,13,16,25H,10-12H2,1-4H3,(H,26,27)/b14-13+/t16-,34?/m0/s1.
What are the key properties of (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-1-enyl]-phenoxyphosphoryl]oxypropanoic acid?
(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-1-enyl]-phenoxyphosphoryl]oxypropanoic acid has a molecular weight of 490.45 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-1-enyl]-phenoxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 123986846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).