2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H25NO8 — CID 163443034

IUPAC2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOC(O)c1cncc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(C)c2)c1
InChIInChI=1S/C20H25NO8/c1-10-5-11(12-6-13(8-21-7-12)19(26)27-2)3-4-14(10)28-20-18(25)17(24)16(23)15(9-22)29-20/h3-8,15-20,22-26H,9H2,1-2H3
InChIKeyBAEKGMCDVYBVIL-UHFFFAOYSA-N
MW407.42 g/mol
LogP-0.13
Rot. Bonds6

About 2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163443034) has the molecular formula C20H25NO8 and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163443034
Molecular FormulaC20H25NO8
Molecular Weight407.42 g/mol
Exact Mass407.16
IUPAC Name2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOC(O)c1cncc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(C)c2)c1
InChIInChI=1S/C20H25NO8/c1-10-5-11(12-6-13(8-21-7-12)19(26)27-2)3-4-14(10)28-20-18(25)17(24)16(23)15(9-22)29-20/h3-8,15-20,22-26H,9H2,1-2H3
InChIKeyBAEKGMCDVYBVIL-UHFFFAOYSA-N
XLogP-0.13
TPSA141.73 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 5-0.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-3-carboxylate
CID 130455356
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(6-methoxy-3-pyridinyl)-2-methylphenoxy]oxane-3,4,5-triol
CID 164835810
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol
CID 164835814
(2R,3S,4S,5S,6R)-2-[4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164835835
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol
CID 164835828
1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 71099149
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111
2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol
CID 130469453
2-(hydroxymethyl)-6-[2-methyl-5-propan-2-yl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 85395906
2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid
CID 121355439
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 130469527

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163443034) is 2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COC(O)c1cncc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(C)c2)c1.
What is the InChIKey of 2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BAEKGMCDVYBVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO8/c1-10-5-11(12-6-13(8-21-7-12)19(26)27-2)3-4-14(10)28-20-18(25)17(24)16(23)15(9-22)29-20/h3-8,15-20,22-26H,9H2,1-2H3.
What are the key properties of 2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 407.42 g/mol, XLogP of -0.13, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163443034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).