sodium [2-(1-cyclopropylethyl)-6-(4-methoxy-4-oxobutan-2-yl)phenoxy]methoxy-oxido-oxophosphanium

C17H23NaO6P+ — CID 175709298

IUPACsodium [2-(1-cyclopropylethyl)-6-(4-methoxy-4-oxobutan-2-yl)phenoxy]methoxy-oxido-oxophosphanium
SMILESCOC(=O)CC(C)c1cccc(C(C)C2CC2)c1OCO[P+](=O)[O-].[Na+]
InChIInChI=1S/C17H23O6P.Na/c1-11(9-16(18)21-3)14-5-4-6-15(12(2)13-7-8-13)17(14)22-10-23-24(19)20;/h4-6,11-13H,7-10H2,1-3H3;/q;+1
InChIKeyWYPLTTDMWPBFBW-UHFFFAOYSA-N
MW377.33 g/mol
LogP0.24
Rot. Bonds9

About sodium [2-(1-cyclopropylethyl)-6-(4-methoxy-4-oxobutan-2-yl)phenoxy]methoxy-oxido-oxophosphanium

sodium [2-(1-cyclopropylethyl)-6-(4-methoxy-4-oxobutan-2-yl)phenoxy]methoxy-oxido-oxophosphanium (PubChem CID 175709298) has the molecular formula C17H23NaO6P+ and a molecular weight of 377.33 g/mol. Its IUPAC name is sodium [2-(1-cyclopropylethyl)-6-(4-methoxy-4-oxobutan-2-yl)phenoxy]methoxy-oxido-oxophosphanium.

Molecular Properties

Compound Namesodium [2-(1-cyclopropylethyl)-6-(4-methoxy-4-oxobutan-2-yl)phenoxy]methoxy-oxido-oxophosphanium
PubChem CID175709298
Molecular FormulaC17H23NaO6P+
Molecular Weight377.33 g/mol
Exact Mass377.11
IUPAC Namesodium [2-(1-cyclopropylethyl)-6-(4-methoxy-4-oxobutan-2-yl)phenoxy]methoxy-oxido-oxophosphanium
SMILESCOC(=O)CC(C)c1cccc(C(C)C2CC2)c1OCO[P+](=O)[O-].[Na+]
InChIInChI=1S/C17H23O6P.Na/c1-11(9-16(18)21-3)14-5-4-6-15(12(2)13-7-8-13)17(14)22-10-23-24(19)20;/h4-6,11-13H,7-10H2,1-3H3;/q;+1
InChIKeyWYPLTTDMWPBFBW-UHFFFAOYSA-N
XLogP0.24
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium [2-(1-cyclopropylethyl)-6-(4-methoxy-4-oxobutan-2-yl)phenoxy]methoxy-oxido-oxophosphanium?
The IUPAC name of sodium [2-(1-cyclopropylethyl)-6-(4-methoxy-4-oxobutan-2-yl)phenoxy]methoxy-oxido-oxophosphanium (CID 175709298) is sodium [2-(1-cyclopropylethyl)-6-(4-methoxy-4-oxobutan-2-yl)phenoxy]methoxy-oxido-oxophosphanium.
What is the SMILES notation for sodium [2-(1-cyclopropylethyl)-6-(4-methoxy-4-oxobutan-2-yl)phenoxy]methoxy-oxido-oxophosphanium?
The canonical SMILES for sodium [2-(1-cyclopropylethyl)-6-(4-methoxy-4-oxobutan-2-yl)phenoxy]methoxy-oxido-oxophosphanium is COC(=O)CC(C)c1cccc(C(C)C2CC2)c1OCO[P+](=O)[O-].[Na+].
What is the InChIKey of sodium [2-(1-cyclopropylethyl)-6-(4-methoxy-4-oxobutan-2-yl)phenoxy]methoxy-oxido-oxophosphanium?
The InChIKey is WYPLTTDMWPBFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23O6P.Na/c1-11(9-16(18)21-3)14-5-4-6-15(12(2)13-7-8-13)17(14)22-10-23-24(19)20;/h4-6,11-13H,7-10H2,1-3H3;/q;+1.
What are the key properties of sodium [2-(1-cyclopropylethyl)-6-(4-methoxy-4-oxobutan-2-yl)phenoxy]methoxy-oxido-oxophosphanium?
sodium [2-(1-cyclopropylethyl)-6-(4-methoxy-4-oxobutan-2-yl)phenoxy]methoxy-oxido-oxophosphanium has a molecular weight of 377.33 g/mol, XLogP of 0.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-(1-cyclopropylethyl)-6-(4-methoxy-4-oxobutan-2-yl)phenoxy]methoxy-oxido-oxophosphanium is sourced from PubChem (CID 175709298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).