methyl 1-[[(3S,6R)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxan-2-yl]methyl]triazole-4-carboxylate

C16H27N3O7 — CID 134972129

IUPACmethyl 1-[[(3S,6R)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxan-2-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC2O[C@@H](OC(C)C)C(O)C(O)[C@@H]2OC(C)C)nn1
InChIInChI=1S/C16H27N3O7/c1-8(2)24-14-11(7-19-6-10(17-18-19)15(22)23-5)26-16(25-9(3)4)13(21)12(14)20/h6,8-9,11-14,16,20-21H,7H2,1-5H3/t11?,12?,13?,14-,16-/m1/s1
InChIKeyGJPASRHRVLWTNK-YXIDQGNSSA-N
MW373.41 g/mol
LogP-0.27
Rot. Bonds7

About methyl 1-[[(3S,6R)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxan-2-yl]methyl]triazole-4-carboxylate

methyl 1-[[(3S,6R)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxan-2-yl]methyl]triazole-4-carboxylate (PubChem CID 134972129) has the molecular formula C16H27N3O7 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 1-[[(3S,6R)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxan-2-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(3S,6R)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxan-2-yl]methyl]triazole-4-carboxylate
PubChem CID134972129
Molecular FormulaC16H27N3O7
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Namemethyl 1-[[(3S,6R)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxan-2-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC2O[C@@H](OC(C)C)C(O)C(O)[C@@H]2OC(C)C)nn1
InChIInChI=1S/C16H27N3O7/c1-8(2)24-14-11(7-19-6-10(17-18-19)15(22)23-5)26-16(25-9(3)4)13(21)12(14)20/h6,8-9,11-14,16,20-21H,7H2,1-5H3/t11?,12?,13?,14-,16-/m1/s1
InChIKeyGJPASRHRVLWTNK-YXIDQGNSSA-N
XLogP-0.27
TPSA125.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(3S,6R)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxan-2-yl]methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[[(3S,6R)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxan-2-yl]methyl]triazole-4-carboxylate (CID 134972129) is methyl 1-[[(3S,6R)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxan-2-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[[(3S,6R)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxan-2-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[[(3S,6R)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxan-2-yl]methyl]triazole-4-carboxylate is COC(=O)c1cn(CC2O[C@@H](OC(C)C)C(O)C(O)[C@@H]2OC(C)C)nn1.
What is the InChIKey of methyl 1-[[(3S,6R)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxan-2-yl]methyl]triazole-4-carboxylate?
The InChIKey is GJPASRHRVLWTNK-YXIDQGNSSA-N. The full InChI is InChI=1S/C16H27N3O7/c1-8(2)24-14-11(7-19-6-10(17-18-19)15(22)23-5)26-16(25-9(3)4)13(21)12(14)20/h6,8-9,11-14,16,20-21H,7H2,1-5H3/t11?,12?,13?,14-,16-/m1/s1.
What are the key properties of methyl 1-[[(3S,6R)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxan-2-yl]methyl]triazole-4-carboxylate?
methyl 1-[[(3S,6R)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxan-2-yl]methyl]triazole-4-carboxylate has a molecular weight of 373.41 g/mol, XLogP of -0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(3S,6R)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxan-2-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 134972129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).