methyl (1S,3R,4R,5S)-3-acetyloxy-5-azido-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate

C37H43N3O9 — CID 165366747

IUPACmethyl (1S,3R,4R,5S)-3-acetyloxy-5-azido-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](N=[N+]=[N-])[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OC(C)=O)C1
InChIInChI=1S/C37H43N3O9/c1-24-32(44-21-26-13-7-4-8-14-26)34(45-22-27-15-9-5-10-16-27)35(46-23-28-17-11-6-12-18-28)37(47-24)49-33-30(39-40-38)19-29(36(42)43-3)20-31(33)48-25(2)41/h4-18,24,29-35,37H,19-23H2,1-3H3/t24-,29-,30-,31+,32+,33+,34+,35-,37-/m0/s1
InChIKeyLYDXTZPBNAFLCJ-UUGACNKSSA-N
MW673.76 g/mol
LogP6.07
Rot. Bonds14

About methyl (1S,3R,4R,5S)-3-acetyloxy-5-azido-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate

methyl (1S,3R,4R,5S)-3-acetyloxy-5-azido-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate (PubChem CID 165366747) has the molecular formula C37H43N3O9 and a molecular weight of 673.76 g/mol. Its IUPAC name is methyl (1S,3R,4R,5S)-3-acetyloxy-5-azido-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R,5S)-3-acetyloxy-5-azido-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
PubChem CID165366747
Molecular FormulaC37H43N3O9
Molecular Weight673.76 g/mol
Exact Mass673.30
IUPAC Namemethyl (1S,3R,4R,5S)-3-acetyloxy-5-azido-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](N=[N+]=[N-])[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OC(C)=O)C1
InChIInChI=1S/C37H43N3O9/c1-24-32(44-21-26-13-7-4-8-14-26)34(45-22-27-15-9-5-10-16-27)35(46-23-28-17-11-6-12-18-28)37(47-24)49-33-30(39-40-38)19-29(36(42)43-3)20-31(33)48-25(2)41/h4-18,24,29-35,37H,19-23H2,1-3H3/t24-,29-,30-,31+,32+,33+,34+,35-,37-/m0/s1
InChIKeyLYDXTZPBNAFLCJ-UUGACNKSSA-N
XLogP6.07
TPSA147.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.76
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl (1S,3R,4R,5S)-3-acetyloxy-5-azido-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-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 (1S,3R,4R,5S)-3-acetyloxy-5-azido-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R,5S)-3-acetyloxy-5-azido-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate (CID 165366747) is methyl (1S,3R,4R,5S)-3-acetyloxy-5-azido-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R,5S)-3-acetyloxy-5-azido-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R,5S)-3-acetyloxy-5-azido-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate is COC(=O)[C@H]1C[C@H](N=[N+]=[N-])[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OC(C)=O)C1.
What is the InChIKey of methyl (1S,3R,4R,5S)-3-acetyloxy-5-azido-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?
The InChIKey is LYDXTZPBNAFLCJ-UUGACNKSSA-N. The full InChI is InChI=1S/C37H43N3O9/c1-24-32(44-21-26-13-7-4-8-14-26)34(45-22-27-15-9-5-10-16-27)35(46-23-28-17-11-6-12-18-28)37(47-24)49-33-30(39-40-38)19-29(36(42)43-3)20-31(33)48-25(2)41/h4-18,24,29-35,37H,19-23H2,1-3H3/t24-,29-,30-,31+,32+,33+,34+,35-,37-/m0/s1.
What are the key properties of methyl (1S,3R,4R,5S)-3-acetyloxy-5-azido-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?
methyl (1S,3R,4R,5S)-3-acetyloxy-5-azido-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate has a molecular weight of 673.76 g/mol, XLogP of 6.07, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R,5S)-3-acetyloxy-5-azido-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 165366747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).