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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Related Compounds

2-[3-ethoxy-4-(2-ethoxypropoxy)phenyl]-4-methyl-1,3-dioxolane
CID 166834698
5-[4-(chloromethyl)-1,3-dioxolan-2-yl]-2-methoxyphenol
CID 82778659
4-[4-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol
CID 70849141
(4S)-4-(4-hydroxy-3-methoxyphenyl)-1,3-oxazolidin-2-one
CID 129373304
5-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxybenzene-1,2-diol
CID 163028163
4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl)-2-methoxyphenol
CID 19009448
4-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 14134109
2,5-bis(4-hydroxy-3-methoxyphenyl)cyclopentan-1-one
CID 100938571
4-[(2S,4S)-4-butyl-1,3-dioxolan-2-yl]-2-ethoxyphenol
CID 71138842
(3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
CID 162994857
2-methoxy-4-(oxolan-2-yl)phenol
CID 70616633
4-[(2S,3S,4R,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 163003103

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).