sodium;tris(2-ethyloxirane);hydride;molecular hydrogen;tris(oxiran-2-ylmethanol);phenol

C39H63NaO12 — CID 158495864

IUPACsodium;tris(2-ethyloxirane);hydride;molecular hydrogen;tris(oxiran-2-ylmethanol);phenol
SMILESCCC1CO1.CCC1CO1.CCC1CO1.OCC1CO1.OCC1CO1.OCC1CO1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.[H-].[H][H].[Na+]
InChIInChI=1S/3C6H6O.3C4H8O.3C3H6O2.Na.H2.H/c3*7-6-4-2-1-3-5-6;3*1-2-4-3-5-4;3*4-1-3-2-5-3;;;/h3*1-5,7H;3*4H,2-3H2,1H3;3*3-4H,1-2H2;;1H;/q;;;;;;;;;+1;;-1
InChIKeySSGCIYIZFBXKBC-UHFFFAOYSA-N
MW746.91 g/mol
LogP2.06
Rot. Bonds6

About sodium;tris(2-ethyloxirane);hydride;molecular hydrogen;tris(oxiran-2-ylmethanol);phenol

sodium;tris(2-ethyloxirane);hydride;molecular hydrogen;tris(oxiran-2-ylmethanol);phenol (PubChem CID 158495864) has the molecular formula C39H63NaO12 and a molecular weight of 746.91 g/mol. Its IUPAC name is sodium;tris(2-ethyloxirane);hydride;molecular hydrogen;tris(oxiran-2-ylmethanol);phenol.

Molecular Properties

Compound Namesodium;tris(2-ethyloxirane);hydride;molecular hydrogen;tris(oxiran-2-ylmethanol);phenol
PubChem CID158495864
Molecular FormulaC39H63NaO12
Molecular Weight746.91 g/mol
Exact Mass746.42
IUPAC Namesodium;tris(2-ethyloxirane);hydride;molecular hydrogen;tris(oxiran-2-ylmethanol);phenol
SMILESCCC1CO1.CCC1CO1.CCC1CO1.OCC1CO1.OCC1CO1.OCC1CO1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.[H-].[H][H].[Na+]
InChIInChI=1S/3C6H6O.3C4H8O.3C3H6O2.Na.H2.H/c3*7-6-4-2-1-3-5-6;3*1-2-4-3-5-4;3*4-1-3-2-5-3;;;/h3*1-5,7H;3*4H,2-3H2,1H3;3*3-4H,1-2H2;;1H;/q;;;;;;;;;+1;;-1
InChIKeySSGCIYIZFBXKBC-UHFFFAOYSA-N
XLogP2.06
TPSA196.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.91
LogP ≤ 52.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;tris(2-ethyloxirane);hydride;molecular hydrogen;tris(oxiran-2-ylmethanol);phenol?
The IUPAC name of sodium;tris(2-ethyloxirane);hydride;molecular hydrogen;tris(oxiran-2-ylmethanol);phenol (CID 158495864) is sodium;tris(2-ethyloxirane);hydride;molecular hydrogen;tris(oxiran-2-ylmethanol);phenol.
What is the SMILES notation for sodium;tris(2-ethyloxirane);hydride;molecular hydrogen;tris(oxiran-2-ylmethanol);phenol?
The canonical SMILES for sodium;tris(2-ethyloxirane);hydride;molecular hydrogen;tris(oxiran-2-ylmethanol);phenol is CCC1CO1.CCC1CO1.CCC1CO1.OCC1CO1.OCC1CO1.OCC1CO1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.[H-].[H][H].[Na+].
What is the InChIKey of sodium;tris(2-ethyloxirane);hydride;molecular hydrogen;tris(oxiran-2-ylmethanol);phenol?
The InChIKey is SSGCIYIZFBXKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H6O.3C4H8O.3C3H6O2.Na.H2.H/c3*7-6-4-2-1-3-5-6;3*1-2-4-3-5-4;3*4-1-3-2-5-3;;;/h3*1-5,7H;3*4H,2-3H2,1H3;3*3-4H,1-2H2;;1H;/q;;;;;;;;;+1;;-1.
What are the key properties of sodium;tris(2-ethyloxirane);hydride;molecular hydrogen;tris(oxiran-2-ylmethanol);phenol?
sodium;tris(2-ethyloxirane);hydride;molecular hydrogen;tris(oxiran-2-ylmethanol);phenol has a molecular weight of 746.91 g/mol, XLogP of 2.06, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tris(2-ethyloxirane);hydride;molecular hydrogen;tris(oxiran-2-ylmethanol);phenol is sourced from PubChem (CID 158495864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).