[(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate

C29H53NO8 — CID 153365530

IUPAC[(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCCCCCC)[C@H](O)O[C@@H]1COC(=O)CN(C)C
InChIInChI=1S/C29H53NO8/c1-5-7-9-11-13-15-17-19-24(31)37-27-23(22-35-26(33)21-30(3)4)36-29(34)28(27)38-25(32)20-18-16-14-12-10-8-6-2/h23,27-29,34H,5-22H2,1-4H3/t23-,27+,28+,29-/m1/s1
InChIKeyHGPRGXODHATDDU-FQYQUSJJSA-N
MW543.74 g/mol
LogP4.91
Rot. Bonds22

About [(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate

[(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate (PubChem CID 153365530) has the molecular formula C29H53NO8 and a molecular weight of 543.74 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate
PubChem CID153365530
Molecular FormulaC29H53NO8
Molecular Weight543.74 g/mol
Exact Mass543.38
IUPAC Name[(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCCCCCC)[C@H](O)O[C@@H]1COC(=O)CN(C)C
InChIInChI=1S/C29H53NO8/c1-5-7-9-11-13-15-17-19-24(31)37-27-23(22-35-26(33)21-30(3)4)36-29(34)28(27)38-25(32)20-18-16-14-12-10-8-6-2/h23,27-29,34H,5-22H2,1-4H3/t23-,27+,28+,29-/m1/s1
InChIKeyHGPRGXODHATDDU-FQYQUSJJSA-N
XLogP4.91
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.74
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 165379660
[(2R,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate
CID 153365427
[(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate
CID 165379543
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
[(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate
CID 165379570
[(2R,3S,4S,5R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl decanoate
CID 67843310
[2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 138735828
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl tetradecanoate
CID 118561897
[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 18650864
[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
CID 177385970
[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
CID 101360009

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate?
The IUPAC name of [(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate (CID 153365530) is [(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate?
The canonical SMILES for [(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate is CCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCCCCCC)[C@H](O)O[C@@H]1COC(=O)CN(C)C.
What is the InChIKey of [(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate?
The InChIKey is HGPRGXODHATDDU-FQYQUSJJSA-N. The full InChI is InChI=1S/C29H53NO8/c1-5-7-9-11-13-15-17-19-24(31)37-27-23(22-35-26(33)21-30(3)4)36-29(34)28(27)38-25(32)20-18-16-14-12-10-8-6-2/h23,27-29,34H,5-22H2,1-4H3/t23-,27+,28+,29-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate?
[(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate has a molecular weight of 543.74 g/mol, XLogP of 4.91, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate is sourced from PubChem (CID 153365530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).