(4-cyano-3-hydroxy-4,5-dimethyloxolan-2-yl)methoxy-oxo-phenoxyphosphanium

C14H17NO5P+ — CID 123842091

IUPAC(4-cyano-3-hydroxy-4,5-dimethyloxolan-2-yl)methoxy-oxo-phenoxyphosphanium
SMILESCC1OC(CO[P+](=O)Oc2ccccc2)C(O)C1(C)C#N
InChIInChI=1S/C14H17NO5P/c1-10-14(2,9-15)13(16)12(19-10)8-18-21(17)20-11-6-4-3-5-7-11/h3-7,10,12-13,16H,8H2,1-2H3/q+1
InChIKeyYNHNVLFLRJZEBW-UHFFFAOYSA-N
MW310.27 g/mol
LogP2.42
Rot. Bonds5

About (4-cyano-3-hydroxy-4,5-dimethyloxolan-2-yl)methoxy-oxo-phenoxyphosphanium

(4-cyano-3-hydroxy-4,5-dimethyloxolan-2-yl)methoxy-oxo-phenoxyphosphanium (PubChem CID 123842091) has the molecular formula C14H17NO5P+ and a molecular weight of 310.27 g/mol. Its IUPAC name is (4-cyano-3-hydroxy-4,5-dimethyloxolan-2-yl)methoxy-oxo-phenoxyphosphanium.

Molecular Properties

Compound Name(4-cyano-3-hydroxy-4,5-dimethyloxolan-2-yl)methoxy-oxo-phenoxyphosphanium
PubChem CID123842091
Molecular FormulaC14H17NO5P+
Molecular Weight310.27 g/mol
Exact Mass310.08
IUPAC Name(4-cyano-3-hydroxy-4,5-dimethyloxolan-2-yl)methoxy-oxo-phenoxyphosphanium
SMILESCC1OC(CO[P+](=O)Oc2ccccc2)C(O)C1(C)C#N
InChIInChI=1S/C14H17NO5P/c1-10-14(2,9-15)13(16)12(19-10)8-18-21(17)20-11-6-4-3-5-7-11/h3-7,10,12-13,16H,8H2,1-2H3/q+1
InChIKeyYNHNVLFLRJZEBW-UHFFFAOYSA-N
XLogP2.42
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-hydroxy-4,5-dimethyloxolan-2-yl)methoxy-oxo-phenoxyphosphanium?
The IUPAC name of (4-cyano-3-hydroxy-4,5-dimethyloxolan-2-yl)methoxy-oxo-phenoxyphosphanium (CID 123842091) is (4-cyano-3-hydroxy-4,5-dimethyloxolan-2-yl)methoxy-oxo-phenoxyphosphanium.
What is the SMILES notation for (4-cyano-3-hydroxy-4,5-dimethyloxolan-2-yl)methoxy-oxo-phenoxyphosphanium?
The canonical SMILES for (4-cyano-3-hydroxy-4,5-dimethyloxolan-2-yl)methoxy-oxo-phenoxyphosphanium is CC1OC(CO[P+](=O)Oc2ccccc2)C(O)C1(C)C#N.
What is the InChIKey of (4-cyano-3-hydroxy-4,5-dimethyloxolan-2-yl)methoxy-oxo-phenoxyphosphanium?
The InChIKey is YNHNVLFLRJZEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5P/c1-10-14(2,9-15)13(16)12(19-10)8-18-21(17)20-11-6-4-3-5-7-11/h3-7,10,12-13,16H,8H2,1-2H3/q+1.
What are the key properties of (4-cyano-3-hydroxy-4,5-dimethyloxolan-2-yl)methoxy-oxo-phenoxyphosphanium?
(4-cyano-3-hydroxy-4,5-dimethyloxolan-2-yl)methoxy-oxo-phenoxyphosphanium has a molecular weight of 310.27 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-hydroxy-4,5-dimethyloxolan-2-yl)methoxy-oxo-phenoxyphosphanium is sourced from PubChem (CID 123842091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).