2-[6-amino-3-(6-ethyl-5-hydroxy-3-methyloxan-2-yl)-2-hydroxy-4-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

C21H39NO8 — CID 91017767

IUPAC2-[6-amino-3-(6-ethyl-5-hydroxy-3-methyloxan-2-yl)-2-hydroxy-4-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
SMILESCCC1OC(C2C(C)CC(N)C(OC3OC(CO)C(O)CC3O)C2O)C(C)CC1O
InChIInChI=1S/C21H39NO8/c1-4-15-12(24)6-10(3)19(28-15)17-9(2)5-11(22)20(18(17)27)30-21-14(26)7-13(25)16(8-23)29-21/h9-21,23-27H,4-8,22H2,1-3H3
InChIKeyULYPLZGYXBXXPF-UHFFFAOYSA-N
MW433.54 g/mol
LogP-0.89
Rot. Bonds5

About 2-[6-amino-3-(6-ethyl-5-hydroxy-3-methyloxan-2-yl)-2-hydroxy-4-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

2-[6-amino-3-(6-ethyl-5-hydroxy-3-methyloxan-2-yl)-2-hydroxy-4-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 91017767) has the molecular formula C21H39NO8 and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-[6-amino-3-(6-ethyl-5-hydroxy-3-methyloxan-2-yl)-2-hydroxy-4-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name2-[6-amino-3-(6-ethyl-5-hydroxy-3-methyloxan-2-yl)-2-hydroxy-4-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID91017767
Molecular FormulaC21H39NO8
Molecular Weight433.54 g/mol
Exact Mass433.27
IUPAC Name2-[6-amino-3-(6-ethyl-5-hydroxy-3-methyloxan-2-yl)-2-hydroxy-4-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
SMILESCCC1OC(C2C(C)CC(N)C(OC3OC(CO)C(O)CC3O)C2O)C(C)CC1O
InChIInChI=1S/C21H39NO8/c1-4-15-12(24)6-10(3)19(28-15)17-9(2)5-11(22)20(18(17)27)30-21-14(26)7-13(25)16(8-23)29-21/h9-21,23-27H,4-8,22H2,1-3H3
InChIKeyULYPLZGYXBXXPF-UHFFFAOYSA-N
XLogP-0.89
TPSA154.86 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.54
LogP ≤ 5-0.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-6-amino-2,3-dihydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 167615692
(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 160821025
4-amino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-methylcyclohexane-1,2-diol
CID 167582434
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-ol
CID 11137649
2-ethoxy-6-(hydroxymethyl)oxane-3,5-diol
CID 18974249
2-ethyl-6-methoxy-5-methyloxan-3-ol
CID 91204206
2-[4-amino-3-[3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-5-hydroxy-4-methyloxan-2-yl]-6-(1,3-dihydroxypropan-2-ylamino)-2-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 91190328
(2R,4R,5S)-2-decoxy-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 163480252
(3S,6R)-5-amino-6-[(1R,3R,4R)-2-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-2-ethyloxane-3,4-diol
CID 118213759
2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid
CID 118816015
(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-2-[(2S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 71017291
(3S,6S)-5-amino-6-[(1R,4R)-4,6-diamino-3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 118213734

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-3-(6-ethyl-5-hydroxy-3-methyloxan-2-yl)-2-hydroxy-4-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 2-[6-amino-3-(6-ethyl-5-hydroxy-3-methyloxan-2-yl)-2-hydroxy-4-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (CID 91017767) is 2-[6-amino-3-(6-ethyl-5-hydroxy-3-methyloxan-2-yl)-2-hydroxy-4-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 2-[6-amino-3-(6-ethyl-5-hydroxy-3-methyloxan-2-yl)-2-hydroxy-4-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 2-[6-amino-3-(6-ethyl-5-hydroxy-3-methyloxan-2-yl)-2-hydroxy-4-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is CCC1OC(C2C(C)CC(N)C(OC3OC(CO)C(O)CC3O)C2O)C(C)CC1O.
What is the InChIKey of 2-[6-amino-3-(6-ethyl-5-hydroxy-3-methyloxan-2-yl)-2-hydroxy-4-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is ULYPLZGYXBXXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO8/c1-4-15-12(24)6-10(3)19(28-15)17-9(2)5-11(22)20(18(17)27)30-21-14(26)7-13(25)16(8-23)29-21/h9-21,23-27H,4-8,22H2,1-3H3.
What are the key properties of 2-[6-amino-3-(6-ethyl-5-hydroxy-3-methyloxan-2-yl)-2-hydroxy-4-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
2-[6-amino-3-(6-ethyl-5-hydroxy-3-methyloxan-2-yl)-2-hydroxy-4-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 433.54 g/mol, XLogP of -0.89, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-3-(6-ethyl-5-hydroxy-3-methyloxan-2-yl)-2-hydroxy-4-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 91017767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).