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

C6H14N2O3 — CID 98290063

IUPAC(1S,3R,4R,6R)-4,6-diaminocyclohexane-1,2,3-triol
SMILESN[C@@H]1C[C@@H](N)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3-,4-,5+,6?/m1/s1
InChIKeyDTFAJAKTSMLKAT-RSVSWTKNSA-N
MW162.19 g/mol
LogP-2.87
Rot. Bonds

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

(1S,3R,4R,6R)-4,6-diaminocyclohexane-1,2,3-triol (PubChem CID 98290063) has the molecular formula C6H14N2O3 and a molecular weight of 162.19 g/mol. Its IUPAC name is (1S,3R,4R,6R)-4,6-diaminocyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1S,3R,4R,6R)-4,6-diaminocyclohexane-1,2,3-triol
PubChem CID98290063
Molecular FormulaC6H14N2O3
Molecular Weight162.19 g/mol
Exact Mass162.10
IUPAC Name(1S,3R,4R,6R)-4,6-diaminocyclohexane-1,2,3-triol
SMILESN[C@@H]1C[C@@H](N)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3-,4-,5+,6?/m1/s1
InChIKeyDTFAJAKTSMLKAT-RSVSWTKNSA-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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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,6R)-4,6-diaminocyclohexane-1,2,3-triol?
The IUPAC name of (1S,3R,4R,6R)-4,6-diaminocyclohexane-1,2,3-triol (CID 98290063) is (1S,3R,4R,6R)-4,6-diaminocyclohexane-1,2,3-triol.
What is the SMILES notation for (1S,3R,4R,6R)-4,6-diaminocyclohexane-1,2,3-triol?
The canonical SMILES for (1S,3R,4R,6R)-4,6-diaminocyclohexane-1,2,3-triol is N[C@@H]1C[C@@H](N)[C@@H](O)C(O)[C@H]1O.
What is the InChIKey of (1S,3R,4R,6R)-4,6-diaminocyclohexane-1,2,3-triol?
The InChIKey is DTFAJAKTSMLKAT-RSVSWTKNSA-N. The full InChI is InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3-,4-,5+,6?/m1/s1.
What are the key properties of (1S,3R,4R,6R)-4,6-diaminocyclohexane-1,2,3-triol?
(1S,3R,4R,6R)-4,6-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,3R,4R,6R)-4,6-diaminocyclohexane-1,2,3-triol is sourced from PubChem (CID 98290063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).