(3R,4S,5S,6R)-6-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol

C19H21N3O6 — CID 138520986

IUPAC(3R,4S,5S,6R)-6-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
SMILESCOc1ccc2cc(-c3cn(C[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)nn3)ccc2c1
InChIInChI=1S/C19H21N3O6/c1-27-13-5-4-10-6-12(3-2-11(10)7-13)14-8-22(21-20-14)9-15-16(23)17(24)18(25)19(26)28-15/h2-8,15-19,23-26H,9H2,1H3/t15-,16-,17+,18-,19?/m1/s1
InChIKeyZIHXOEZTEFDHOE-DQROZCCUSA-N
MW387.39 g/mol
LogP-0.09
Rot. Bonds4

About (3R,4S,5S,6R)-6-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol

(3R,4S,5S,6R)-6-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol (PubChem CID 138520986) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is (3R,4S,5S,6R)-6-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-6-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
PubChem CID138520986
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name(3R,4S,5S,6R)-6-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
SMILESCOc1ccc2cc(-c3cn(C[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)nn3)ccc2c1
InChIInChI=1S/C19H21N3O6/c1-27-13-5-4-10-6-12(3-2-11(10)7-13)14-8-22(21-20-14)9-15-16(23)17(24)18(25)19(26)28-15/h2-8,15-19,23-26H,9H2,1H3/t15-,16-,17+,18-,19?/m1/s1
InChIKeyZIHXOEZTEFDHOE-DQROZCCUSA-N
XLogP-0.09
TPSA130.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]oxane-3,4,5-triol
CID 122214740
N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide
CID 163797231
4-[2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]ethyl]phenol
CID 142449912
(2R,3R,4S,5S)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]thiane-3,4,5-triol
CID 71511992
[(2R,3S,4R,5R)-5-acetamido-4-acetyloxy-6-hydroxy-2-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-3-yl] acetate
CID 163650351
4,5-bis(4-chlorophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole
CID 134148408
N-(1-adamantyl)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]acetamide
CID 90671167
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol
CID 11675040
1-(2-methoxyethyl)-4-(4-methoxyphenyl)triazole
CID 50852608
(2R,3R,4S,5R)-5-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]oxolane-2,3,4-triol
CID 66553252
1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole
CID 129189733
ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
CID 135563871

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-6-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
The IUPAC name of (3R,4S,5S,6R)-6-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol (CID 138520986) is (3R,4S,5S,6R)-6-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (3R,4S,5S,6R)-6-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (3R,4S,5S,6R)-6-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol is COc1ccc2cc(-c3cn(C[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)nn3)ccc2c1.
What is the InChIKey of (3R,4S,5S,6R)-6-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
The InChIKey is ZIHXOEZTEFDHOE-DQROZCCUSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-27-13-5-4-10-6-12(3-2-11(10)7-13)14-8-22(21-20-14)9-15-16(23)17(24)18(25)19(26)28-15/h2-8,15-19,23-26H,9H2,1H3/t15-,16-,17+,18-,19?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-6-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
(3R,4S,5S,6R)-6-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol has a molecular weight of 387.39 g/mol, XLogP of -0.09, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-6-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 138520986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).