(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-ol

C8H13N3O3 — CID 52912530

IUPAC(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-ol
SMILESCOCO[C@H]1C=CC[C@@H](N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C8H13N3O3/c1-13-5-14-7-4-2-3-6(8(7)12)10-11-9/h2,4,6-8,12H,3,5H2,1H3/t6-,7+,8+/m1/s1
InChIKeyJPZMHWBGWAOQQV-CSMHCCOUSA-N
MW199.21 g/mol
LogP0.98
Rot. Bonds4

About (1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-ol

(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-ol (PubChem CID 52912530) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is (1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-ol
PubChem CID52912530
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-ol
SMILESCOCO[C@H]1C=CC[C@@H](N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C8H13N3O3/c1-13-5-14-7-4-2-3-6(8(7)12)10-11-9/h2,4,6-8,12H,3,5H2,1H3/t6-,7+,8+/m1/s1
InChIKeyJPZMHWBGWAOQQV-CSMHCCOUSA-N
XLogP0.98
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ol?
The IUPAC name of (1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-ol (CID 52912530) is (1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-ol.
What is the SMILES notation for (1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-ol?
The canonical SMILES for (1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-ol is COCO[C@H]1C=CC[C@@H](N=[N+]=[N-])[C@@H]1O.
What is the InChIKey of (1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-ol?
The InChIKey is JPZMHWBGWAOQQV-CSMHCCOUSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-13-5-14-7-4-2-3-6(8(7)12)10-11-9/h2,4,6-8,12H,3,5H2,1H3/t6-,7+,8+/m1/s1.
What are the key properties of (1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-ol?
(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-ol has a molecular weight of 199.21 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-ol is sourced from PubChem (CID 52912530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).