(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]ethoxy]oxane-3,4,5-triol

C18H25N3O7 — CID 57397424

IUPAC(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]ethoxy]oxane-3,4,5-triol
SMILESCOc1cccc(Cn2cc(CCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIInChI=1S/C18H25N3O7/c1-26-13-4-2-3-11(7-13)8-21-9-12(19-20-21)5-6-27-18-17(25)16(24)15(23)14(10-22)28-18/h2-4,7,9,14-18,22-25H,5-6,8,10H2,1H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyRTACJBFLOGTBQU-ZBRFXRBCSA-N
MW395.41 g/mol
LogP-1.31
Rot. Bonds8

About (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]ethoxy]oxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]ethoxy]oxane-3,4,5-triol (PubChem CID 57397424) has the molecular formula C18H25N3O7 and a molecular weight of 395.41 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]ethoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]ethoxy]oxane-3,4,5-triol
PubChem CID57397424
Molecular FormulaC18H25N3O7
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]ethoxy]oxane-3,4,5-triol
SMILESCOc1cccc(Cn2cc(CCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIInChI=1S/C18H25N3O7/c1-26-13-4-2-3-11(7-13)8-21-9-12(19-20-21)5-6-27-18-17(25)16(24)15(23)14(10-22)28-18/h2-4,7,9,14-18,22-25H,5-6,8,10H2,1H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyRTACJBFLOGTBQU-ZBRFXRBCSA-N
XLogP-1.31
TPSA139.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]ethoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]ethoxy]oxane-3,4,5-triol (CID 57397424) is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]ethoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]ethoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]ethoxy]oxane-3,4,5-triol is COc1cccc(Cn2cc(CCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]ethoxy]oxane-3,4,5-triol?
The InChIKey is RTACJBFLOGTBQU-ZBRFXRBCSA-N. The full InChI is InChI=1S/C18H25N3O7/c1-26-13-4-2-3-11(7-13)8-21-9-12(19-20-21)5-6-27-18-17(25)16(24)15(23)14(10-22)28-18/h2-4,7,9,14-18,22-25H,5-6,8,10H2,1H3/t14-,15-,16+,17+,18+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]ethoxy]oxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]ethoxy]oxane-3,4,5-triol has a molecular weight of 395.41 g/mol, XLogP of -1.31, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]ethoxy]oxane-3,4,5-triol is sourced from PubChem (CID 57397424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).