(2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol

C34H69NO5 — CID 135126359

IUPAC(2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol
SMILESCCCCCCCCCCCCCCO[C@@H]1[C@@H](OCCCCCCCCCCCCCC)[C@H](O)[C@@H](CN)O[C@@H]1O
InChIInChI=1S/C34H69NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-38-32-31(36)30(29-35)40-34(37)33(32)39-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-34,36-37H,3-29,35H2,1-2H3/t30-,31-,32+,33-,34+/m1/s1
InChIKeyQXKZAARAELWWQZ-RUOAZZEASA-N
MW571.93 g/mol
LogP8.20
Rot. Bonds29

About (2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol

(2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol (PubChem CID 135126359) has the molecular formula C34H69NO5 and a molecular weight of 571.93 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol
PubChem CID135126359
Molecular FormulaC34H69NO5
Molecular Weight571.93 g/mol
Exact Mass571.52
IUPAC Name(2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol
SMILESCCCCCCCCCCCCCCO[C@@H]1[C@@H](OCCCCCCCCCCCCCC)[C@H](O)[C@@H](CN)O[C@@H]1O
InChIInChI=1S/C34H69NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-38-32-31(36)30(29-35)40-34(37)33(32)39-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-34,36-37H,3-29,35H2,1-2H3/t30-,31-,32+,33-,34+/m1/s1
InChIKeyQXKZAARAELWWQZ-RUOAZZEASA-N
XLogP8.20
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.93
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol
CID 173460105
(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol
CID 70357171
(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 10026088
(2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 146216378
(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol
CID 70806740
[(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate
CID 153365427
(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol
CID 68953269
(1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol
CID 70406349
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol?
The IUPAC name of (2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol (CID 135126359) is (2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol?
The canonical SMILES for (2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol is CCCCCCCCCCCCCCO[C@@H]1[C@@H](OCCCCCCCCCCCCCC)[C@H](O)[C@@H](CN)O[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol?
The InChIKey is QXKZAARAELWWQZ-RUOAZZEASA-N. The full InChI is InChI=1S/C34H69NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-38-32-31(36)30(29-35)40-34(37)33(32)39-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-34,36-37H,3-29,35H2,1-2H3/t30-,31-,32+,33-,34+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol?
(2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol has a molecular weight of 571.93 g/mol, XLogP of 8.20, 29 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol is sourced from PubChem (CID 135126359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).