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

C6H14N2O3 — CID 11160674

IUPAC(1S,2R,3S,4R,5S)-4,5-diaminocyclohexane-1,2,3-triol
SMILESN[C@H]1[C@H](O)[C@H](O)[C@@H](O)C[C@@H]1N
InChIInChI=1S/C6H14N2O3/c7-2-1-3(9)5(10)6(11)4(2)8/h2-6,9-11H,1,7-8H2/t2-,3-,4+,5+,6-/m0/s1
InChIKeyMLAHPGPQFHMHMX-YJRYQGEOSA-N
MW162.19 g/mol
LogP-2.87
Rot. Bonds

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

(1S,2R,3S,4R,5S)-4,5-diaminocyclohexane-1,2,3-triol (PubChem CID 11160674) has the molecular formula C6H14N2O3 and a molecular weight of 162.19 g/mol. Its IUPAC name is (1S,2R,3S,4R,5S)-4,5-diaminocyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1S,2R,3S,4R,5S)-4,5-diaminocyclohexane-1,2,3-triol
PubChem CID11160674
Molecular FormulaC6H14N2O3
Molecular Weight162.19 g/mol
Exact Mass162.10
IUPAC Name(1S,2R,3S,4R,5S)-4,5-diaminocyclohexane-1,2,3-triol
SMILESN[C@H]1[C@H](O)[C@H](O)[C@@H](O)C[C@@H]1N
InChIInChI=1S/C6H14N2O3/c7-2-1-3(9)5(10)6(11)4(2)8/h2-6,9-11H,1,7-8H2/t2-,3-,4+,5+,6-/m0/s1
InChIKeyMLAHPGPQFHMHMX-YJRYQGEOSA-N
XLogP-2.87
TPSA112.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 5-2.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R,3R,4S)-3,4-diaminocyclopentane-1,2-diol
CID 11356181
(1R,2R,3R,4S,5S)-5-aminocyclohexane-1,2,3,4-tetrol
CID 101174651
(1S,2R,3S,4R)-4-aminocyclopentane-1,2,3-triol;hydrochloride
CID 73424715
(1S,2S,4R,5R)-cyclohexane-1,2,3,4,5-pentol
CID 10964847
(1S,2R,4S,5S)-3,6-diaminocyclohexane-1,2,4,5-tetrol
CID 130935032
(1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol
CID 138571231
(1R,2R,3S,4R)-5-aminocyclopentane-1,2,3,4-tetrol
CID 42628065
(1S,2S,3R,4R)-4-(hydroxymethyl)cyclopentane-1,2,3-triol
CID 10920662
(1S,3R,4R,6R)-4,6-diaminocyclohexane-1,2,3-triol
CID 98290063
(1R,3R,4R,6R)-4,6-diaminocyclohexane-1,2,3-triol
CID 6102588
cis-(4S,6R)-4,6-diaminocyclohexane-1,2,3-triol
CID 25245099
2,4-diaminocyclohexane-1,3-diol
CID 14760875

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5S)-4,5-diaminocyclohexane-1,2,3-triol?
The IUPAC name of (1S,2R,3S,4R,5S)-4,5-diaminocyclohexane-1,2,3-triol (CID 11160674) is (1S,2R,3S,4R,5S)-4,5-diaminocyclohexane-1,2,3-triol.
What is the SMILES notation for (1S,2R,3S,4R,5S)-4,5-diaminocyclohexane-1,2,3-triol?
The canonical SMILES for (1S,2R,3S,4R,5S)-4,5-diaminocyclohexane-1,2,3-triol is N[C@H]1[C@H](O)[C@H](O)[C@@H](O)C[C@@H]1N.
What is the InChIKey of (1S,2R,3S,4R,5S)-4,5-diaminocyclohexane-1,2,3-triol?
The InChIKey is MLAHPGPQFHMHMX-YJRYQGEOSA-N. The full InChI is InChI=1S/C6H14N2O3/c7-2-1-3(9)5(10)6(11)4(2)8/h2-6,9-11H,1,7-8H2/t2-,3-,4+,5+,6-/m0/s1.
What are the key properties of (1S,2R,3S,4R,5S)-4,5-diaminocyclohexane-1,2,3-triol?
(1S,2R,3S,4R,5S)-4,5-diaminocyclohexane-1,2,3-triol has a molecular weight of 162.19 g/mol, XLogP of -2.87, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,5S)-4,5-diaminocyclohexane-1,2,3-triol is sourced from PubChem (CID 11160674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).