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

C15H18O7P+ — CID 72563973

IUPAChydroxy-[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]-oxophosphanium
SMILESCOc1c(C)c2c(c(O)c1CC=C(C)CO[P+](=O)O)C(=O)OC2
InChIInChI=1S/C15H17O7P/c1-8(6-22-23(18)19)4-5-10-13(16)12-11(7-21-15(12)17)9(2)14(10)20-3/h4H,5-7H2,1-3H3,(H-,16,17,18,19)/p+1
InChIKeyKISQJBBTEKPKEP-UHFFFAOYSA-O
MW341.28 g/mol
LogP2.53
Rot. Bonds6

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

hydroxy-[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]-oxophosphanium (PubChem CID 72563973) has the molecular formula C15H18O7P+ and a molecular weight of 341.28 g/mol. Its IUPAC name is hydroxy-[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]-oxophosphanium.

Molecular Properties

Compound Namehydroxy-[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]-oxophosphanium
PubChem CID72563973
Molecular FormulaC15H18O7P+
Molecular Weight341.28 g/mol
Exact Mass341.08
IUPAC Namehydroxy-[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]-oxophosphanium
SMILESCOc1c(C)c2c(c(O)c1CC=C(C)CO[P+](=O)O)C(=O)OC2
InChIInChI=1S/C15H17O7P/c1-8(6-22-23(18)19)4-5-10-13(16)12-11(7-21-15(12)17)9(2)14(10)20-3/h4H,5-7H2,1-3H3,(H-,16,17,18,19)/p+1
InChIKeyKISQJBBTEKPKEP-UHFFFAOYSA-O
XLogP2.53
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 52.53
H-Bond Donors ≤ 52
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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Related Compounds

7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 142962688
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
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
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
chloro (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 142963071
phosphanyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 162423388
[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
(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
tert-butyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 77493151
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 hydroxy-[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]-oxophosphanium?
The IUPAC name of hydroxy-[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]-oxophosphanium (CID 72563973) is hydroxy-[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]-oxophosphanium.
What is the SMILES notation for hydroxy-[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]-oxophosphanium?
The canonical SMILES for hydroxy-[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]-oxophosphanium is COc1c(C)c2c(c(O)c1CC=C(C)CO[P+](=O)O)C(=O)OC2.
What is the InChIKey of hydroxy-[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]-oxophosphanium?
The InChIKey is KISQJBBTEKPKEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17O7P/c1-8(6-22-23(18)19)4-5-10-13(16)12-11(7-21-15(12)17)9(2)14(10)20-3/h4H,5-7H2,1-3H3,(H-,16,17,18,19)/p+1.
What are the key properties of hydroxy-[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]-oxophosphanium?
hydroxy-[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]-oxophosphanium has a molecular weight of 341.28 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]-oxophosphanium is sourced from PubChem (CID 72563973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).