[(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] methanesulfonate

C9H15N3O5S — CID 53375307

IUPAC[(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] methanesulfonate
SMILESCOCO[C@H]1C=CC[C@@H](N=[N+]=[N-])[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C9H15N3O5S/c1-15-6-16-8-5-3-4-7(11-12-10)9(8)17-18(2,13)14/h3,5,7-9H,4,6H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyKMFDFBHDBDVSLE-VGMNWLOBSA-N
MW277.30 g/mol
LogP0.96
Rot. Bonds6

About [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] methanesulfonate

[(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] methanesulfonate (PubChem CID 53375307) has the molecular formula C9H15N3O5S and a molecular weight of 277.30 g/mol. Its IUPAC name is [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] methanesulfonate.

Molecular Properties

Compound Name[(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] methanesulfonate
PubChem CID53375307
Molecular FormulaC9H15N3O5S
Molecular Weight277.30 g/mol
Exact Mass277.07
IUPAC Name[(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] methanesulfonate
SMILESCOCO[C@H]1C=CC[C@@H](N=[N+]=[N-])[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C9H15N3O5S/c1-15-6-16-8-5-3-4-7(11-12-10)9(8)17-18(2,13)14/h3,5,7-9H,4,6H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyKMFDFBHDBDVSLE-VGMNWLOBSA-N
XLogP0.96
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] methanesulfonate?
The IUPAC name of [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] methanesulfonate (CID 53375307) is [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] methanesulfonate.
What is the SMILES notation for [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] methanesulfonate?
The canonical SMILES for [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] methanesulfonate is COCO[C@H]1C=CC[C@@H](N=[N+]=[N-])[C@@H]1OS(C)(=O)=O.
What is the InChIKey of [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] methanesulfonate?
The InChIKey is KMFDFBHDBDVSLE-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H15N3O5S/c1-15-6-16-8-5-3-4-7(11-12-10)9(8)17-18(2,13)14/h3,5,7-9H,4,6H2,1-2H3/t7-,8+,9+/m1/s1.
What are the key properties of [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] methanesulfonate?
[(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] methanesulfonate has a molecular weight of 277.30 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] methanesulfonate is sourced from PubChem (CID 53375307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).