(1S,2R,4S,5S)-3,6-diaminocyclohexane-1,2,4,5-tetrol

C6H14N2O4 — CID 130935032

IUPAC(1S,2R,4S,5S)-3,6-diaminocyclohexane-1,2,4,5-tetrol
SMILESNC1[C@@H](O)[C@@H](O)C(N)[C@H](O)[C@H]1O
InChIInChI=1S/C6H14N2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h1-6,9-12H,7-8H2/t1?,2?,3-,4-,5-,6+/m0/s1
InChIKeyIKBDEOUHFOTDSZ-HWJOVZRJSA-N
MW178.19 g/mol
LogP-3.90
Rot. Bonds

About (1S,2R,4S,5S)-3,6-diaminocyclohexane-1,2,4,5-tetrol

(1S,2R,4S,5S)-3,6-diaminocyclohexane-1,2,4,5-tetrol (PubChem CID 130935032) has the molecular formula C6H14N2O4 and a molecular weight of 178.19 g/mol. Its IUPAC name is (1S,2R,4S,5S)-3,6-diaminocyclohexane-1,2,4,5-tetrol.

Molecular Properties

Compound Name(1S,2R,4S,5S)-3,6-diaminocyclohexane-1,2,4,5-tetrol
PubChem CID130935032
Molecular FormulaC6H14N2O4
Molecular Weight178.19 g/mol
Exact Mass178.10
IUPAC Name(1S,2R,4S,5S)-3,6-diaminocyclohexane-1,2,4,5-tetrol
SMILESNC1[C@@H](O)[C@@H](O)C(N)[C@H](O)[C@H]1O
InChIInChI=1S/C6H14N2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h1-6,9-12H,7-8H2/t1?,2?,3-,4-,5-,6+/m0/s1
InChIKeyIKBDEOUHFOTDSZ-HWJOVZRJSA-N
XLogP-3.90
TPSA132.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500178.19
LogP ≤ 5-3.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 42628065
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CID 10486977
(2R,5S)-4-amino-2,6-dimethyloxane-3,5-diol
CID 89232142
(1R,2S,3R,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 162423103
(1S,2R,3S,4R,5S)-4,5-diaminocyclohexane-1,2,3-triol
CID 11160674
(1R,2S,3R,4S,5R,6S)-5-amino-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
CID 24763422
(1S,2R,3R,4R)-cyclohex-5-ene-1,2,3,4-tetrol
CID 10057625
(1R,2R,3S,4S,5R)-4-amino-5-methylsulfanylcyclopentane-1,2,3-triol
CID 10511554
(2S,3R,4S,5R,6S)-5-amino-2,6-dimethyloxane-3,4-diol
CID 59078216
(1R,2R,3R,4S,5R)-4-amino-5-methoxycyclopentane-1,2,3-triol
CID 11636858
(1R,2R,3S,4R)-3-aminocyclohex-5-ene-1,2,4-triol
CID 166449152
(2R,3R)-3-aminobicyclo[2.2.2]octan-2-ol
CID 55281900

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S)-3,6-diaminocyclohexane-1,2,4,5-tetrol?
The IUPAC name of (1S,2R,4S,5S)-3,6-diaminocyclohexane-1,2,4,5-tetrol (CID 130935032) is (1S,2R,4S,5S)-3,6-diaminocyclohexane-1,2,4,5-tetrol.
What is the SMILES notation for (1S,2R,4S,5S)-3,6-diaminocyclohexane-1,2,4,5-tetrol?
The canonical SMILES for (1S,2R,4S,5S)-3,6-diaminocyclohexane-1,2,4,5-tetrol is NC1[C@@H](O)[C@@H](O)C(N)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,4S,5S)-3,6-diaminocyclohexane-1,2,4,5-tetrol?
The InChIKey is IKBDEOUHFOTDSZ-HWJOVZRJSA-N. The full InChI is InChI=1S/C6H14N2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h1-6,9-12H,7-8H2/t1?,2?,3-,4-,5-,6+/m0/s1.
What are the key properties of (1S,2R,4S,5S)-3,6-diaminocyclohexane-1,2,4,5-tetrol?
(1S,2R,4S,5S)-3,6-diaminocyclohexane-1,2,4,5-tetrol has a molecular weight of 178.19 g/mol, XLogP of -3.90, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S)-3,6-diaminocyclohexane-1,2,4,5-tetrol is sourced from PubChem (CID 130935032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).