(3R,4S,5S,6S)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene

C13H23N3O6 — CID 101155047

IUPAC(3R,4S,5S,6S)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@@H](OCOC)C(C)=C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C13H23N3O6/c1-9-5-10(15-16-14)12(21-7-18-3)13(22-8-19-4)11(9)20-6-17-2/h5,10-13H,6-8H2,1-4H3/t10-,11+,12+,13+/m1/s1
InChIKeyQLCNCJGJIAWRFL-VOAKCMCISA-N
MW317.34 g/mol
LogP1.59
Rot. Bonds10

About (3R,4S,5S,6S)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene

(3R,4S,5S,6S)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene (PubChem CID 101155047) has the molecular formula C13H23N3O6 and a molecular weight of 317.34 g/mol. Its IUPAC name is (3R,4S,5S,6S)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene.

Molecular Properties

Compound Name(3R,4S,5S,6S)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene
PubChem CID101155047
Molecular FormulaC13H23N3O6
Molecular Weight317.34 g/mol
Exact Mass317.16
IUPAC Name(3R,4S,5S,6S)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@@H](OCOC)C(C)=C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C13H23N3O6/c1-9-5-10(15-16-14)12(21-7-18-3)13(22-8-19-4)11(9)20-6-17-2/h5,10-13H,6-8H2,1-4H3/t10-,11+,12+,13+/m1/s1
InChIKeyQLCNCJGJIAWRFL-VOAKCMCISA-N
XLogP1.59
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.59
H-Bond Donors ≤ 50
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,5R)-1-(2-azidoethyl)-3,4,5-tris(methoxymethoxy)cyclohexene
CID 177760162
(3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
CID 10520383
(1S,2R,3R,6S)-6-azido-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol
CID 10779773
(3aR,4S,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
CID 11098047
[(3aS,4R,7S,7aR)-7-azido-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate
CID 101143742
(3R,4R,5R,6R)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene
CID 101155046
(3S,4R,5R,6R)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene
CID 101155048
(3S,4S,5S,6S)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene
CID 101155049
(1R,4R,5R,6R)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
CID 101155050
(1R,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
CID 101155051
(1S,4R,5R,6R)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
CID 101155052
(1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
CID 101155053

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene?
The IUPAC name of (3R,4S,5S,6S)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene (CID 101155047) is (3R,4S,5S,6S)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene.
What is the SMILES notation for (3R,4S,5S,6S)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene?
The canonical SMILES for (3R,4S,5S,6S)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene is COCO[C@@H]1[C@@H](OCOC)[C@@H](OCOC)C(C)=C[C@H]1N=[N+]=[N-].
What is the InChIKey of (3R,4S,5S,6S)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene?
The InChIKey is QLCNCJGJIAWRFL-VOAKCMCISA-N. The full InChI is InChI=1S/C13H23N3O6/c1-9-5-10(15-16-14)12(21-7-18-3)13(22-8-19-4)11(9)20-6-17-2/h5,10-13H,6-8H2,1-4H3/t10-,11+,12+,13+/m1/s1.
What are the key properties of (3R,4S,5S,6S)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene?
(3R,4S,5S,6S)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene has a molecular weight of 317.34 g/mol, XLogP of 1.59, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6S)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene is sourced from PubChem (CID 101155047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).