(2S,3S,4S,5R,6R)-5-(3-aminopropoxy)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol

C11H23NO4 — CID 118124310

IUPAC(2S,3S,4S,5R,6R)-5-(3-aminopropoxy)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol
SMILESC[C@H]1[C@H](O)[C@@H](OCCCN)[C@@H](C)O[C@@H]1CO
InChIInChI=1S/C11H23NO4/c1-7-9(6-13)16-8(2)11(10(7)14)15-5-3-4-12/h7-11,13-14H,3-6,12H2,1-2H3/t7-,8-,9-,10+,11+/m1/s1
InChIKeyRQTKEPFCKWSOQD-APLZJWDSSA-N
MW233.31 g/mol
LogP-0.50
Rot. Bonds5

About (2S,3S,4S,5R,6R)-5-(3-aminopropoxy)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol

(2S,3S,4S,5R,6R)-5-(3-aminopropoxy)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol (PubChem CID 118124310) has the molecular formula C11H23NO4 and a molecular weight of 233.31 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-5-(3-aminopropoxy)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-5-(3-aminopropoxy)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol
PubChem CID118124310
Molecular FormulaC11H23NO4
Molecular Weight233.31 g/mol
Exact Mass233.16
IUPAC Name(2S,3S,4S,5R,6R)-5-(3-aminopropoxy)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol
SMILESC[C@H]1[C@H](O)[C@@H](OCCCN)[C@@H](C)O[C@@H]1CO
InChIInChI=1S/C11H23NO4/c1-7-9(6-13)16-8(2)11(10(7)14)15-5-3-4-12/h7-11,13-14H,3-6,12H2,1-2H3/t7-,8-,9-,10+,11+/m1/s1
InChIKeyRQTKEPFCKWSOQD-APLZJWDSSA-N
XLogP-0.50
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6R)-5-(3-aminopropoxy)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol with MolForge

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Related Compounds

6-(6-aminohexoxy)-2-(hydroxymethyl)oxane-3,4-diol
CID 123961966
2-(hydroxymethyl)-3,5,6-trimethyloxan-4-ol
CID 22983061
(2R,5R)-6-(hydroxymethyl)-2,4,5-trimethyloxan-3-ol
CID 168899706
(2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72715792
(2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70993071
(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
(2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol
CID 89130516
(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72715783
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-(3-aminopropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101459026
(2R,3S,4S,5S,6R)-2-(4-aminobutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66764747
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-5-propoxyoxane-3,4-diol
CID 139318361
(2R,3R,4S,5S,6R)-2-(12-aminododecoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102598755

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-5-(3-aminopropoxy)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol?
The IUPAC name of (2S,3S,4S,5R,6R)-5-(3-aminopropoxy)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol (CID 118124310) is (2S,3S,4S,5R,6R)-5-(3-aminopropoxy)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol.
What is the SMILES notation for (2S,3S,4S,5R,6R)-5-(3-aminopropoxy)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol?
The canonical SMILES for (2S,3S,4S,5R,6R)-5-(3-aminopropoxy)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol is C[C@H]1[C@H](O)[C@@H](OCCCN)[C@@H](C)O[C@@H]1CO.
What is the InChIKey of (2S,3S,4S,5R,6R)-5-(3-aminopropoxy)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol?
The InChIKey is RQTKEPFCKWSOQD-APLZJWDSSA-N. The full InChI is InChI=1S/C11H23NO4/c1-7-9(6-13)16-8(2)11(10(7)14)15-5-3-4-12/h7-11,13-14H,3-6,12H2,1-2H3/t7-,8-,9-,10+,11+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-5-(3-aminopropoxy)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol?
(2S,3S,4S,5R,6R)-5-(3-aminopropoxy)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol has a molecular weight of 233.31 g/mol, XLogP of -0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-5-(3-aminopropoxy)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol is sourced from PubChem (CID 118124310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).