methyl (2S,5R)-4,5-diacetyloxy-2,3-diazido-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate

C17H22N6O11 — CID 174110482

IUPACmethyl (2S,5R)-4,5-diacetyloxy-2,3-diazido-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(N=[N+]=[N-])OC([C@@H](COC(C)=O)OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1N=[N+]=[N-]
InChIInChI=1S/C17H22N6O11/c1-7(24)30-6-11(31-8(2)25)12-13(32-9(3)26)14(33-10(4)27)15(20-22-18)17(34-12,21-23-19)16(28)29-5/h11-15H,6H2,1-5H3/t11-,12?,13+,14?,15?,17+/m1/s1
InChIKeyOJKYWIDKHAMIMV-HMFMRYHPSA-N
MW486.39 g/mol
LogP0.60
Rot. Bonds9

About methyl (2S,5R)-4,5-diacetyloxy-2,3-diazido-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate

methyl (2S,5R)-4,5-diacetyloxy-2,3-diazido-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate (PubChem CID 174110482) has the molecular formula C17H22N6O11 and a molecular weight of 486.39 g/mol. Its IUPAC name is methyl (2S,5R)-4,5-diacetyloxy-2,3-diazido-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-4,5-diacetyloxy-2,3-diazido-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate
PubChem CID174110482
Molecular FormulaC17H22N6O11
Molecular Weight486.39 g/mol
Exact Mass486.13
IUPAC Namemethyl (2S,5R)-4,5-diacetyloxy-2,3-diazido-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(N=[N+]=[N-])OC([C@@H](COC(C)=O)OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1N=[N+]=[N-]
InChIInChI=1S/C17H22N6O11/c1-7(24)30-6-11(31-8(2)25)12-13(32-9(3)26)14(33-10(4)27)15(20-22-18)17(34-12,21-23-19)16(28)29-5/h11-15H,6H2,1-5H3/t11-,12?,13+,14?,15?,17+/m1/s1
InChIKeyOJKYWIDKHAMIMV-HMFMRYHPSA-N
XLogP0.60
TPSA238.25 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.39
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-4,5-diacetyloxy-2,3-diazido-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,5R)-4,5-diacetyloxy-2,3-diazido-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate (CID 174110482) is methyl (2S,5R)-4,5-diacetyloxy-2,3-diazido-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-4,5-diacetyloxy-2,3-diazido-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-4,5-diacetyloxy-2,3-diazido-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate is COC(=O)[C@@]1(N=[N+]=[N-])OC([C@@H](COC(C)=O)OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1N=[N+]=[N-].
What is the InChIKey of methyl (2S,5R)-4,5-diacetyloxy-2,3-diazido-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
The InChIKey is OJKYWIDKHAMIMV-HMFMRYHPSA-N. The full InChI is InChI=1S/C17H22N6O11/c1-7(24)30-6-11(31-8(2)25)12-13(32-9(3)26)14(33-10(4)27)15(20-22-18)17(34-12,21-23-19)16(28)29-5/h11-15H,6H2,1-5H3/t11-,12?,13+,14?,15?,17+/m1/s1.
What are the key properties of methyl (2S,5R)-4,5-diacetyloxy-2,3-diazido-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
methyl (2S,5R)-4,5-diacetyloxy-2,3-diazido-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate has a molecular weight of 486.39 g/mol, XLogP of 0.60, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-4,5-diacetyloxy-2,3-diazido-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate is sourced from PubChem (CID 174110482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).