methyl (3S,4S,5R)-3-azido-4-hydroxy-5-methylcyclohexene-1-carboxylate;methyl (1R,5R,6S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

C18H25N3O6 — CID 158128534

IUPACmethyl (3S,4S,5R)-3-azido-4-hydroxy-5-methylcyclohexene-1-carboxylate;methyl (1R,5R,6S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](O)[C@H](C)C1.COC(=O)C1=C[C@H]2O[C@H]2[C@H](C)C1
InChIInChI=1S/C9H13N3O3.C9H12O3/c1-5-3-6(9(14)15-2)4-7(8(5)13)11-12-10;1-5-3-6(9(10)11-2)4-7-8(5)12-7/h4-5,7-8,13H,3H2,1-2H3;4-5,7-8H,3H2,1-2H3/t5-,7+,8+;5-,7-,8+/m11/s1
InChIKeyFSMCVSFUWSLIIL-FRACNNFHSA-N
MW379.41 g/mol
LogP2.06
Rot. Bonds3

About methyl (3S,4S,5R)-3-azido-4-hydroxy-5-methylcyclohexene-1-carboxylate;methyl (1R,5R,6S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

methyl (3S,4S,5R)-3-azido-4-hydroxy-5-methylcyclohexene-1-carboxylate;methyl (1R,5R,6S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 158128534) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is methyl (3S,4S,5R)-3-azido-4-hydroxy-5-methylcyclohexene-1-carboxylate;methyl (1R,5R,6S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,5R)-3-azido-4-hydroxy-5-methylcyclohexene-1-carboxylate;methyl (1R,5R,6S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID158128534
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Namemethyl (3S,4S,5R)-3-azido-4-hydroxy-5-methylcyclohexene-1-carboxylate;methyl (1R,5R,6S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](O)[C@H](C)C1.COC(=O)C1=C[C@H]2O[C@H]2[C@H](C)C1
InChIInChI=1S/C9H13N3O3.C9H12O3/c1-5-3-6(9(14)15-2)4-7(8(5)13)11-12-10;1-5-3-6(9(10)11-2)4-7-8(5)12-7/h4-5,7-8,13H,3H2,1-2H3;4-5,7-8H,3H2,1-2H3/t5-,7+,8+;5-,7-,8+/m11/s1
InChIKeyFSMCVSFUWSLIIL-FRACNNFHSA-N
XLogP2.06
TPSA134.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,5R)-3-azido-4-hydroxy-5-methylcyclohexene-1-carboxylate;methyl (1R,5R,6S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of methyl (3S,4S,5R)-3-azido-4-hydroxy-5-methylcyclohexene-1-carboxylate;methyl (1R,5R,6S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 158128534) is methyl (3S,4S,5R)-3-azido-4-hydroxy-5-methylcyclohexene-1-carboxylate;methyl (1R,5R,6S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for methyl (3S,4S,5R)-3-azido-4-hydroxy-5-methylcyclohexene-1-carboxylate;methyl (1R,5R,6S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for methyl (3S,4S,5R)-3-azido-4-hydroxy-5-methylcyclohexene-1-carboxylate;methyl (1R,5R,6S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is COC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](O)[C@H](C)C1.COC(=O)C1=C[C@H]2O[C@H]2[C@H](C)C1.
What is the InChIKey of methyl (3S,4S,5R)-3-azido-4-hydroxy-5-methylcyclohexene-1-carboxylate;methyl (1R,5R,6S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is FSMCVSFUWSLIIL-FRACNNFHSA-N. The full InChI is InChI=1S/C9H13N3O3.C9H12O3/c1-5-3-6(9(14)15-2)4-7(8(5)13)11-12-10;1-5-3-6(9(10)11-2)4-7-8(5)12-7/h4-5,7-8,13H,3H2,1-2H3;4-5,7-8H,3H2,1-2H3/t5-,7+,8+;5-,7-,8+/m11/s1.
What are the key properties of methyl (3S,4S,5R)-3-azido-4-hydroxy-5-methylcyclohexene-1-carboxylate;methyl (1R,5R,6S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
methyl (3S,4S,5R)-3-azido-4-hydroxy-5-methylcyclohexene-1-carboxylate;methyl (1R,5R,6S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,5R)-3-azido-4-hydroxy-5-methylcyclohexene-1-carboxylate;methyl (1R,5R,6S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 158128534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).