[(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate

C21H39NO6 — CID 165379543

IUPAC[(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](O)O[C@@H]1COC(=O)CN(C)C
InChIInChI=1S/C21H39NO6/c1-4-5-6-7-8-9-10-11-12-13-19(23)27-17-14-20(24)28-18(17)16-26-21(25)15-22(2)3/h17-18,20,24H,4-16H2,1-3H3/t17-,18-,20-/m1/s1
InChIKeyMOLAAZVMSKHOHA-QWFCFKBJSA-N
MW401.54 g/mol
LogP3.03
Rot. Bonds15

About [(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate

[(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate (PubChem CID 165379543) has the molecular formula C21H39NO6 and a molecular weight of 401.54 g/mol. Its IUPAC name is [(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate
PubChem CID165379543
Molecular FormulaC21H39NO6
Molecular Weight401.54 g/mol
Exact Mass401.28
IUPAC Name[(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](O)O[C@@H]1COC(=O)CN(C)C
InChIInChI=1S/C21H39NO6/c1-4-5-6-7-8-9-10-11-12-13-19(23)27-17-14-20(24)28-18(17)16-26-21(25)15-22(2)3/h17-18,20,24H,4-16H2,1-3H3/t17-,18-,20-/m1/s1
InChIKeyMOLAAZVMSKHOHA-QWFCFKBJSA-N
XLogP3.03
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate
CID 153365530
[(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate
CID 165379570
[(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate
CID 151310518
[(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate
CID 153365427
[(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 166042579
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
[(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate
CID 166042513
[(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 165379660
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
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
[(2R,3S,4R,6S)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl butanoate
CID 86272045
[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 18650864

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate?
The IUPAC name of [(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate (CID 165379543) is [(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate.
What is the SMILES notation for [(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate?
The canonical SMILES for [(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@@H]1C[C@H](O)O[C@@H]1COC(=O)CN(C)C.
What is the InChIKey of [(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate?
The InChIKey is MOLAAZVMSKHOHA-QWFCFKBJSA-N. The full InChI is InChI=1S/C21H39NO6/c1-4-5-6-7-8-9-10-11-12-13-19(23)27-17-14-20(24)28-18(17)16-26-21(25)15-22(2)3/h17-18,20,24H,4-16H2,1-3H3/t17-,18-,20-/m1/s1.
What are the key properties of [(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate?
[(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate has a molecular weight of 401.54 g/mol, XLogP of 3.03, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate is sourced from PubChem (CID 165379543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).