methyl 1-[(4S,5S,6S)-5-hydroxy-8-oxaspiro[5.6]dodecan-4-yl]triazole-4-carboxylate

C15H23N3O4 — CID 125448848

IUPACmethyl 1-[(4S,5S,6S)-5-hydroxy-8-oxaspiro[5.6]dodecan-4-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2CCC[C@@]3(CCCCOC3)[C@@H]2O)nn1
InChIInChI=1S/C15H23N3O4/c1-21-14(20)11-9-18(17-16-11)12-5-4-7-15(13(12)19)6-2-3-8-22-10-15/h9,12-13,19H,2-8,10H2,1H3/t12-,13+,15+/m0/s1
InChIKeyVIQBEHQKSPAARX-GZBFAFLISA-N
MW309.37 g/mol
LogP1.34
Rot. Bonds2

About methyl 1-[(4S,5S,6S)-5-hydroxy-8-oxaspiro[5.6]dodecan-4-yl]triazole-4-carboxylate

methyl 1-[(4S,5S,6S)-5-hydroxy-8-oxaspiro[5.6]dodecan-4-yl]triazole-4-carboxylate (PubChem CID 125448848) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 1-[(4S,5S,6S)-5-hydroxy-8-oxaspiro[5.6]dodecan-4-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4S,5S,6S)-5-hydroxy-8-oxaspiro[5.6]dodecan-4-yl]triazole-4-carboxylate
PubChem CID125448848
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Namemethyl 1-[(4S,5S,6S)-5-hydroxy-8-oxaspiro[5.6]dodecan-4-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2CCC[C@@]3(CCCCOC3)[C@@H]2O)nn1
InChIInChI=1S/C15H23N3O4/c1-21-14(20)11-9-18(17-16-11)12-5-4-7-15(13(12)19)6-2-3-8-22-10-15/h9,12-13,19H,2-8,10H2,1H3/t12-,13+,15+/m0/s1
InChIKeyVIQBEHQKSPAARX-GZBFAFLISA-N
XLogP1.34
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(4S,5S,6S)-5-hydroxy-8-oxaspiro[5.6]dodecan-4-yl]triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4S,5S,6S)-5-hydroxy-8-oxaspiro[5.6]dodecan-4-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(4S,5S,6S)-5-hydroxy-8-oxaspiro[5.6]dodecan-4-yl]triazole-4-carboxylate (CID 125448848) is methyl 1-[(4S,5S,6S)-5-hydroxy-8-oxaspiro[5.6]dodecan-4-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(4S,5S,6S)-5-hydroxy-8-oxaspiro[5.6]dodecan-4-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(4S,5S,6S)-5-hydroxy-8-oxaspiro[5.6]dodecan-4-yl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2CCC[C@@]3(CCCCOC3)[C@@H]2O)nn1.
What is the InChIKey of methyl 1-[(4S,5S,6S)-5-hydroxy-8-oxaspiro[5.6]dodecan-4-yl]triazole-4-carboxylate?
The InChIKey is VIQBEHQKSPAARX-GZBFAFLISA-N. The full InChI is InChI=1S/C15H23N3O4/c1-21-14(20)11-9-18(17-16-11)12-5-4-7-15(13(12)19)6-2-3-8-22-10-15/h9,12-13,19H,2-8,10H2,1H3/t12-,13+,15+/m0/s1.
What are the key properties of methyl 1-[(4S,5S,6S)-5-hydroxy-8-oxaspiro[5.6]dodecan-4-yl]triazole-4-carboxylate?
methyl 1-[(4S,5S,6S)-5-hydroxy-8-oxaspiro[5.6]dodecan-4-yl]triazole-4-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4S,5S,6S)-5-hydroxy-8-oxaspiro[5.6]dodecan-4-yl]triazole-4-carboxylate is sourced from PubChem (CID 125448848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).