oxidanium;2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol;propane-1,2-diol;hydrate

C14H27O8+ — CID 161042496

IUPACoxidanium;2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol;propane-1,2-diol;hydrate
SMILESCC(O)CO.COc1cc(C2OCC(C)O2)ccc1O.O.[OH3+]
InChIInChI=1S/C11H14O4.C3H8O2.2H2O/c1-7-6-14-11(15-7)8-3-4-9(12)10(5-8)13-2;1-3(5)2-4;;/h3-5,7,11-12H,6H2,1-2H3;3-5H,2H2,1H3;2*1H2/p+1
InChIKeyXKPISPSOUOQXSF-UHFFFAOYSA-O
MW323.36 g/mol
LogP-0.55
Rot. Bonds3

About oxidanium;2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol;propane-1,2-diol;hydrate

oxidanium;2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol;propane-1,2-diol;hydrate (PubChem CID 161042496) has the molecular formula C14H27O8+ and a molecular weight of 323.36 g/mol. Its IUPAC name is oxidanium;2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol;propane-1,2-diol;hydrate.

Molecular Properties

Compound Nameoxidanium;2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol;propane-1,2-diol;hydrate
PubChem CID161042496
Molecular FormulaC14H27O8+
Molecular Weight323.36 g/mol
Exact Mass323.17
IUPAC Nameoxidanium;2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol;propane-1,2-diol;hydrate
SMILESCC(O)CO.COc1cc(C2OCC(C)O2)ccc1O.O.[OH3+]
InChIInChI=1S/C11H14O4.C3H8O2.2H2O/c1-7-6-14-11(15-7)8-3-4-9(12)10(5-8)13-2;1-3(5)2-4;;/h3-5,7,11-12H,6H2,1-2H3;3-5H,2H2,1H3;2*1H2/p+1
InChIKeyXKPISPSOUOQXSF-UHFFFAOYSA-O
XLogP-0.55
TPSA152.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxidanium;2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol;propane-1,2-diol;hydrate?
The IUPAC name of oxidanium;2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol;propane-1,2-diol;hydrate (CID 161042496) is oxidanium;2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol;propane-1,2-diol;hydrate.
What is the SMILES notation for oxidanium;2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol;propane-1,2-diol;hydrate?
The canonical SMILES for oxidanium;2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol;propane-1,2-diol;hydrate is CC(O)CO.COc1cc(C2OCC(C)O2)ccc1O.O.[OH3+].
What is the InChIKey of oxidanium;2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol;propane-1,2-diol;hydrate?
The InChIKey is XKPISPSOUOQXSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14O4.C3H8O2.2H2O/c1-7-6-14-11(15-7)8-3-4-9(12)10(5-8)13-2;1-3(5)2-4;;/h3-5,7,11-12H,6H2,1-2H3;3-5H,2H2,1H3;2*1H2/p+1.
What are the key properties of oxidanium;2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol;propane-1,2-diol;hydrate?
oxidanium;2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol;propane-1,2-diol;hydrate has a molecular weight of 323.36 g/mol, XLogP of -0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxidanium;2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol;propane-1,2-diol;hydrate is sourced from PubChem (CID 161042496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).