hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium

C20H24NO7+ — CID 123853344

IUPAChydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium
SMILESCOc1ccc(Cc2ccccc2OC2CC(O)CC(CO[N+](=O)O)O2)cc1
InChIInChI=1S/C20H24NO7/c1-25-17-8-6-14(7-9-17)10-15-4-2-3-5-19(15)28-20-12-16(22)11-18(27-20)13-26-21(23)24/h2-9,16,18,20,22H,10-13H2,1H3,(H,23,24)/q+1
InChIKeyPEMCUULMKUANLU-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.63
Rot. Bonds8

About hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium

hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium (PubChem CID 123853344) has the molecular formula C20H24NO7+ and a molecular weight of 390.41 g/mol. Its IUPAC name is hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium.

Molecular Properties

Compound Namehydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium
PubChem CID123853344
Molecular FormulaC20H24NO7+
Molecular Weight390.41 g/mol
Exact Mass390.15
IUPAC Namehydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium
SMILESCOc1ccc(Cc2ccccc2OC2CC(O)CC(CO[N+](=O)O)O2)cc1
InChIInChI=1S/C20H24NO7/c1-25-17-8-6-14(7-9-17)10-15-4-2-3-5-19(15)28-20-12-16(22)11-18(27-20)13-26-21(23)24/h2-9,16,18,20,22H,10-13H2,1H3,(H,23,24)/q+1
InChIKeyPEMCUULMKUANLU-UHFFFAOYSA-N
XLogP2.63
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl [6-[2-[(4-ethylphenyl)methyl]phenoxy]-4-hydroxyoxan-2-yl]methyl carbonate
CID 142133451
(3S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3,4-diol
CID 170396579
2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol
CID 143070264
(2S,6R)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]-6-methyloxane
CID 66634376
ethyl 3-[6-[2-[(4-methoxyphenyl)methyl]phenoxy]-4-nitrosooxan-2-yl]propanoate
CID 146214219
2-[2-[(4-methoxyphenyl)methyl]phenoxy]-6-methyloxane-3,4,5-triol
CID 70981169
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate
CID 91181002
ethyl [3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl carbonate
CID 22506569
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol
CID 68989703
2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol
CID 142997343
methyl [(E)-[(3S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-ylidene]methyl] carbonate
CID 143898481
[(3S)-6-(2-benzylphenoxy)-3,4-dihydroxyoxan-2-yl]methyl ethyl carbonate
CID 143843045

Frequently Asked Questions

What is the IUPAC name of hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium?
The IUPAC name of hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium (CID 123853344) is hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium.
What is the SMILES notation for hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium?
The canonical SMILES for hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium is COc1ccc(Cc2ccccc2OC2CC(O)CC(CO[N+](=O)O)O2)cc1.
What is the InChIKey of hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium?
The InChIKey is PEMCUULMKUANLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO7/c1-25-17-8-6-14(7-9-17)10-15-4-2-3-5-19(15)28-20-12-16(22)11-18(27-20)13-26-21(23)24/h2-9,16,18,20,22H,10-13H2,1H3,(H,23,24)/q+1.
What are the key properties of hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium?
hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium has a molecular weight of 390.41 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium is sourced from PubChem (CID 123853344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).