Metabolite 3-(4-hydroxy-2-methoxyphenoxy)-1,2-propanediol-1-carbamate

Name
3-(4-hydroxy-2-methoxyphenoxy)-1,2-propanediol-1-carbamate
Description
Not Available
Structure
Synonyms
Not Available
UNII
9P9G9DSF2I
CAS number
Not Available
Weight
Average: 257.242
Monoisotopic: 257.089937207
Chemical Formula
C11H15NO6
InChI Key
IWSVCSXGAQOZED-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO6/c1-16-10-4-7(13)2-3-9(10)17-5-8(14)6-18-11(12)15/h2-4,8,13-14H,5-6H2,1H3,(H2,12,15)
IUPAC Name
2-hydroxy-3-(4-hydroxy-2-methoxyphenoxy)propyl carbamate
SMILES
COC1=C(OCC(O)COC(N)=O)C=CC(O)=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pbd-6920000000-463882f1c1683b6ec0c3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000j-2900000000-c9e0408218d797c5357a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ufr-7900000000-00a147d06289dc2e70d3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-3900000000-6e209b6f66d47508cc3d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-8910000000-165acc0df3711a294449
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-4daf672d3c13056898fa
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-158.24564
predicted
DeepCCS 1.0 (2019)
[M+H]+160.60362
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.6968
predicted
DeepCCS 1.0 (2019)
ChemSpider
52083885
Predicted Properties
PropertyValueSource
Water Solubility2.2 mg/mLALOGPS
logP0.37ALOGPS
logP0.14Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.92Chemaxon
pKa (Strongest Basic)-3.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area111.24 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity61.05 m3·mol-1Chemaxon
Polarizability25.28 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon