[(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate

C37H73NO6 — CID 153365427

IUPAC[(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate
SMILESCCCCCCCCCCCCCCO[C@@H]1[C@H](OCCCCCCCCCCCCCC)[C@H](O)O[C@@H]1COC(=O)CN(C)C
InChIInChI=1S/C37H73NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-41-35-33(32-43-34(39)31-38(3)4)44-37(40)36(35)42-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33,35-37,40H,5-32H2,1-4H3/t33-,35+,36+,37-/m1/s1
InChIKeyUWVFLRSVLMQVSJ-VNFJPAQBSA-N
MW627.99 g/mol
LogP8.98
Rot. Bonds32

About [(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate

[(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate (PubChem CID 153365427) has the molecular formula C37H73NO6 and a molecular weight of 627.99 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate
PubChem CID153365427
Molecular FormulaC37H73NO6
Molecular Weight627.99 g/mol
Exact Mass627.54
IUPAC Name[(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate
SMILESCCCCCCCCCCCCCCO[C@@H]1[C@H](OCCCCCCCCCCCCCC)[C@H](O)O[C@@H]1COC(=O)CN(C)C
InChIInChI=1S/C37H73NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-41-35-33(32-43-34(39)31-38(3)4)44-37(40)36(35)42-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33,35-37,40H,5-32H2,1-4H3/t33-,35+,36+,37-/m1/s1
InChIKeyUWVFLRSVLMQVSJ-VNFJPAQBSA-N
XLogP8.98
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.99
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate
CID 153365530
[(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 2-(dimethylamino)acetate
CID 165379680
3-pentyloctyl 9-[(2R,4S,5S)-5-[2-(dimethylamino)acetyl]oxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-4-[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate
CID 165379701
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol
CID 173460105
(2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol
CID 135126359
[(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate
CID 165379543
[(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate;[(2R,4S,5R)-3,4,5-tris[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate
CID 167691574
[(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 118120279
3-pentyloctyl 9-[(2R,4S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate
CID 165379530
[(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 164733217

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate?
The IUPAC name of [(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate (CID 153365427) is [(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate?
The canonical SMILES for [(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate is CCCCCCCCCCCCCCO[C@@H]1[C@H](OCCCCCCCCCCCCCC)[C@H](O)O[C@@H]1COC(=O)CN(C)C.
What is the InChIKey of [(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate?
The InChIKey is UWVFLRSVLMQVSJ-VNFJPAQBSA-N. The full InChI is InChI=1S/C37H73NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-41-35-33(32-43-34(39)31-38(3)4)44-37(40)36(35)42-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33,35-37,40H,5-32H2,1-4H3/t33-,35+,36+,37-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate?
[(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate has a molecular weight of 627.99 g/mol, XLogP of 8.98, 32 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate is sourced from PubChem (CID 153365427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).