(1R,4R,5R,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine

C12H22BrNO6 — CID 102382170

IUPAC(1R,4R,5R,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine
SMILESCOCO[C@H]1[C@H](OCOC)[C@@H](N)C(Br)=C[C@H]1OCOC
InChIInChI=1S/C12H22BrNO6/c1-15-5-18-9-4-8(13)10(14)12(20-7-17-3)11(9)19-6-16-2/h4,9-12H,5-7,14H2,1-3H3/t9-,10+,11-,12-/m1/s1
InChIKeyDPAUWODEOCFPJT-WRWGMCAJSA-N
MW356.21 g/mol
LogP0.57
Rot. Bonds9

About (1R,4R,5R,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine

(1R,4R,5R,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine (PubChem CID 102382170) has the molecular formula C12H22BrNO6 and a molecular weight of 356.21 g/mol. Its IUPAC name is (1R,4R,5R,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine.

Molecular Properties

Compound Name(1R,4R,5R,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine
PubChem CID102382170
Molecular FormulaC12H22BrNO6
Molecular Weight356.21 g/mol
Exact Mass355.06
IUPAC Name(1R,4R,5R,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine
SMILESCOCO[C@H]1[C@H](OCOC)[C@@H](N)C(Br)=C[C@H]1OCOC
InChIInChI=1S/C12H22BrNO6/c1-15-5-18-9-4-8(13)10(14)12(20-7-17-3)11(9)19-6-16-2/h4,9-12H,5-7,14H2,1-3H3/t9-,10+,11-,12-/m1/s1
InChIKeyDPAUWODEOCFPJT-WRWGMCAJSA-N
XLogP0.57
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-amine
CID 102382177
(5R)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine
CID 70791589
(1R,4R,5S,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine
CID 17755074
(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 (1R,4R,5R,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine?
The IUPAC name of (1R,4R,5R,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine (CID 102382170) is (1R,4R,5R,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine.
What is the SMILES notation for (1R,4R,5R,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine?
The canonical SMILES for (1R,4R,5R,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine is COCO[C@H]1[C@H](OCOC)[C@@H](N)C(Br)=C[C@H]1OCOC.
What is the InChIKey of (1R,4R,5R,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine?
The InChIKey is DPAUWODEOCFPJT-WRWGMCAJSA-N. The full InChI is InChI=1S/C12H22BrNO6/c1-15-5-18-9-4-8(13)10(14)12(20-7-17-3)11(9)19-6-16-2/h4,9-12H,5-7,14H2,1-3H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of (1R,4R,5R,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine?
(1R,4R,5R,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine has a molecular weight of 356.21 g/mol, XLogP of 0.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine is sourced from PubChem (CID 102382170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).