(1S,2S,4S,5R)-6-(6-aminohexoxy)cyclohexane-1,2,3,4,5-pentol

C12H25NO6 — CID 57203163

IUPAC(1S,2S,4S,5R)-6-(6-aminohexoxy)cyclohexane-1,2,3,4,5-pentol
SMILESNCCCCCCOC1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H25NO6/c13-5-3-1-2-4-6-19-12-10(17)8(15)7(14)9(16)11(12)18/h7-12,14-18H,1-6,13H2/t7?,8-,9-,10-,11+,12?/m0/s1
InChIKeyAVQLNKDLUYNZAN-KTUNPDJDSA-N
MW279.33 g/mol
LogP-2.29
Rot. Bonds7

About (1S,2S,4S,5R)-6-(6-aminohexoxy)cyclohexane-1,2,3,4,5-pentol

(1S,2S,4S,5R)-6-(6-aminohexoxy)cyclohexane-1,2,3,4,5-pentol (PubChem CID 57203163) has the molecular formula C12H25NO6 and a molecular weight of 279.33 g/mol. Its IUPAC name is (1S,2S,4S,5R)-6-(6-aminohexoxy)cyclohexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(1S,2S,4S,5R)-6-(6-aminohexoxy)cyclohexane-1,2,3,4,5-pentol
PubChem CID57203163
Molecular FormulaC12H25NO6
Molecular Weight279.33 g/mol
Exact Mass279.17
IUPAC Name(1S,2S,4S,5R)-6-(6-aminohexoxy)cyclohexane-1,2,3,4,5-pentol
SMILESNCCCCCCOC1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H25NO6/c13-5-3-1-2-4-6-19-12-10(17)8(15)7(14)9(16)11(12)18/h7-12,14-18H,1-6,13H2/t7?,8-,9-,10-,11+,12?/m0/s1
InChIKeyAVQLNKDLUYNZAN-KTUNPDJDSA-N
XLogP-2.29
TPSA136.40 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.33
LogP ≤ 5-2.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol
CID 90887918
6-(6-aminohexoxy)-2-(hydroxymethyl)oxane-3,4-diol
CID 123961966
(1S,2R,3R,4S,6R)-4,6-diamino-3-[8-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoctoxy]cyclohexane-1,2-diol
CID 177466468
(2S,3S,4R,5S,6S)-2-[(2S,3S,4R,5S,6S)-2-[(2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6S)-2-(6-aminohexoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 155926106
(2R,4S,5R)-2-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(6-aminohexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 130356123
(2S,5S)-2-[(3S,6S)-6-[(3S,6R)-6-[(3R,6R)-6-[(3S,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 145050619
(2R,4S,5R)-2-[(3S,5S,6S)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(6-aminohexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 130360342
(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-(8-aminooctoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101248109
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-47-(5-aminopentoxy)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol
CID 10260790
(2R,3R,4S,5S,6R)-2-(12-aminododecoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102598755
(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-5-(6-aminohexoxy)-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol
CID 3013634
N-(12-aminododecoxy)hydroxylamine
CID 175865431

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R)-6-(6-aminohexoxy)cyclohexane-1,2,3,4,5-pentol?
The IUPAC name of (1S,2S,4S,5R)-6-(6-aminohexoxy)cyclohexane-1,2,3,4,5-pentol (CID 57203163) is (1S,2S,4S,5R)-6-(6-aminohexoxy)cyclohexane-1,2,3,4,5-pentol.
What is the SMILES notation for (1S,2S,4S,5R)-6-(6-aminohexoxy)cyclohexane-1,2,3,4,5-pentol?
The canonical SMILES for (1S,2S,4S,5R)-6-(6-aminohexoxy)cyclohexane-1,2,3,4,5-pentol is NCCCCCCOC1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,4S,5R)-6-(6-aminohexoxy)cyclohexane-1,2,3,4,5-pentol?
The InChIKey is AVQLNKDLUYNZAN-KTUNPDJDSA-N. The full InChI is InChI=1S/C12H25NO6/c13-5-3-1-2-4-6-19-12-10(17)8(15)7(14)9(16)11(12)18/h7-12,14-18H,1-6,13H2/t7?,8-,9-,10-,11+,12?/m0/s1.
What are the key properties of (1S,2S,4S,5R)-6-(6-aminohexoxy)cyclohexane-1,2,3,4,5-pentol?
(1S,2S,4S,5R)-6-(6-aminohexoxy)cyclohexane-1,2,3,4,5-pentol has a molecular weight of 279.33 g/mol, XLogP of -2.29, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R)-6-(6-aminohexoxy)cyclohexane-1,2,3,4,5-pentol is sourced from PubChem (CID 57203163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).