2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]ethoxy]oxane-3,4,5-triol

C16H25NO7 — CID 146735029

IUPAC2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]ethoxy]oxane-3,4,5-triol
SMILESCOc1ccc(CNCCOC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C16H25NO7/c1-22-11-4-2-10(3-5-11)8-17-6-7-23-16-15(21)14(20)13(19)12(9-18)24-16/h2-5,12-21H,6-9H2,1H3
InChIKeyRIZNQMJVPZSTNH-UHFFFAOYSA-N
MW343.38 g/mol
LogP-1.40
Rot. Bonds8

About 2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]ethoxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]ethoxy]oxane-3,4,5-triol (PubChem CID 146735029) has the molecular formula C16H25NO7 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]ethoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]ethoxy]oxane-3,4,5-triol
PubChem CID146735029
Molecular FormulaC16H25NO7
Molecular Weight343.38 g/mol
Exact Mass343.16
IUPAC Name2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]ethoxy]oxane-3,4,5-triol
SMILESCOc1ccc(CNCCOC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C16H25NO7/c1-22-11-4-2-10(3-5-11)8-17-6-7-23-16-15(21)14(20)13(19)12(9-18)24-16/h2-5,12-21H,6-9H2,1H3
InChIKeyRIZNQMJVPZSTNH-UHFFFAOYSA-N
XLogP-1.40
TPSA120.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 5-1.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]oxane-3,4,5-triol
CID 10088852
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-methoxyphenyl)ethoxy]oxane-3,4,5-triol
CID 172883416
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 11539901
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 163023141
N-[(4-methoxyphenyl)methyl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 10203155
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol
CID 67458021
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90477358
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 42631536
2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72825138
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S)-2-[(4-methoxyphenyl)methyl]cyclohexyl]oxyoxane-3,4,5-triol
CID 101141956

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]ethoxy]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]ethoxy]oxane-3,4,5-triol (CID 146735029) is 2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]ethoxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]ethoxy]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]ethoxy]oxane-3,4,5-triol is COc1ccc(CNCCOC2OC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of 2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]ethoxy]oxane-3,4,5-triol?
The InChIKey is RIZNQMJVPZSTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO7/c1-22-11-4-2-10(3-5-11)8-17-6-7-23-16-15(21)14(20)13(19)12(9-18)24-16/h2-5,12-21H,6-9H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]ethoxy]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]ethoxy]oxane-3,4,5-triol has a molecular weight of 343.38 g/mol, XLogP of -1.40, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]ethoxy]oxane-3,4,5-triol is sourced from PubChem (CID 146735029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).