6-[4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol

C20H39NO8 — CID 75243786

IUPAC6-[4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol
SMILESCCCCCCCCOC1OC(CO)C(O)C(N)C1OC1CC(O)C(O)C(C)O1
InChIInChI=1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3
InChIKeyGHTLMVRROQXELT-UHFFFAOYSA-N
MW421.53 g/mol
LogP0.01
Rot. Bonds11

About 6-[4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol

6-[4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol (PubChem CID 75243786) has the molecular formula C20H39NO8 and a molecular weight of 421.53 g/mol. Its IUPAC name is 6-[4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol.

Molecular Properties

Compound Name6-[4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol
PubChem CID75243786
Molecular FormulaC20H39NO8
Molecular Weight421.53 g/mol
Exact Mass421.27
IUPAC Name6-[4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol
SMILESCCCCCCCCOC1OC(CO)C(O)C(N)C1OC1CC(O)C(O)C(C)O1
InChIInChI=1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3
InChIKeyGHTLMVRROQXELT-UHFFFAOYSA-N
XLogP0.01
TPSA143.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
(2R,3S,5R)-2-[(2R,3S,5S)-2-(3-aminopropoxy)-3-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methane
CID 160849491
(2R,3S,4R,6S)-2-(hydroxymethyl)-6-undecoxyoxane-3,4-diol
CID 102481563
ethane;6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol
CID 144627259
(2R,3S,4S,5S,6S)-2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-octoxyoxane-3,4,5-triol
CID 102216909
(2R,3R,4S,5S)-4,5-dibutoxy-2-(hydroxymethyl)oxolan-3-ol
CID 71286385
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882
(3S,5S,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 121392259
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-pentadecoxyoxane-3,4,5-triol
CID 68555640
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol?
The IUPAC name of 6-[4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol (CID 75243786) is 6-[4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol.
What is the SMILES notation for 6-[4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol?
The canonical SMILES for 6-[4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol is CCCCCCCCOC1OC(CO)C(O)C(N)C1OC1CC(O)C(O)C(C)O1.
What is the InChIKey of 6-[4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol?
The InChIKey is GHTLMVRROQXELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3.
What are the key properties of 6-[4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol?
6-[4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol has a molecular weight of 421.53 g/mol, XLogP of 0.01, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol is sourced from PubChem (CID 75243786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).