[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-(6-propoxyhexyl)piperidin-2-yl]methyl acetate

C23H39NO9 — CID 11754610

IUPAC[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-(6-propoxyhexyl)piperidin-2-yl]methyl acetate
SMILESCCCOCCCCCCN1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1COC(C)=O
InChIInChI=1S/C23H39NO9/c1-6-12-29-13-10-8-7-9-11-24-14-21(31-17(3)26)23(33-19(5)28)22(32-18(4)27)20(24)15-30-16(2)25/h20-23H,6-15H2,1-5H3/t20-,21+,22-,23-/m1/s1
InChIKeyGXQPPIYXIZTUBL-KAOXLYBCSA-N
MW473.56 g/mol
LogP2.02
Rot. Bonds14

About [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-(6-propoxyhexyl)piperidin-2-yl]methyl acetate

[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-(6-propoxyhexyl)piperidin-2-yl]methyl acetate (PubChem CID 11754610) has the molecular formula C23H39NO9 and a molecular weight of 473.56 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-(6-propoxyhexyl)piperidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-(6-propoxyhexyl)piperidin-2-yl]methyl acetate
PubChem CID11754610
Molecular FormulaC23H39NO9
Molecular Weight473.56 g/mol
Exact Mass473.26
IUPAC Name[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-(6-propoxyhexyl)piperidin-2-yl]methyl acetate
SMILESCCCOCCCCCCN1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1COC(C)=O
InChIInChI=1S/C23H39NO9/c1-6-12-29-13-10-8-7-9-11-24-14-21(31-17(3)26)23(33-19(5)28)22(32-18(4)27)20(24)15-30-16(2)25/h20-23H,6-15H2,1-5H3/t20-,21+,22-,23-/m1/s1
InChIKeyGXQPPIYXIZTUBL-KAOXLYBCSA-N
XLogP2.02
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

[3,4,5-triacetyloxy-1-[6-[cyclohexyl(2,2-dimethylpropanoyl)amino]hexyl]piperidin-2-yl]methyl acetate
CID 123325048
[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate
CID 11952249
[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-(8-methylnonyl)piperidin-2-yl]methyl butanoate
CID 11949941
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(6-propoxyhexyl)piperidine-3,4,5-triol
CID 95162773
[(1S,2R,3R,7R,8R)-1,2,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
CID 11728018
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl acetate
CID 25160215
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 100922214
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2,2-bis(acetyloxymethyl)-3-hexadecoxypropoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 11007411
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(hexadecoxymethyl)-2-(hydroxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 10986071
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70521523
2-[2-[2-[2-(acetyloxymethyl)-2-(hexadecoxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl acetate
CID 11007627
2-butoxyethyl acetate;2-propoxyethyl acetate
CID 88726109

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-(6-propoxyhexyl)piperidin-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-(6-propoxyhexyl)piperidin-2-yl]methyl acetate (CID 11754610) is [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-(6-propoxyhexyl)piperidin-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-(6-propoxyhexyl)piperidin-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-(6-propoxyhexyl)piperidin-2-yl]methyl acetate is CCCOCCCCCCN1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1COC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-(6-propoxyhexyl)piperidin-2-yl]methyl acetate?
The InChIKey is GXQPPIYXIZTUBL-KAOXLYBCSA-N. The full InChI is InChI=1S/C23H39NO9/c1-6-12-29-13-10-8-7-9-11-24-14-21(31-17(3)26)23(33-19(5)28)22(32-18(4)27)20(24)15-30-16(2)25/h20-23H,6-15H2,1-5H3/t20-,21+,22-,23-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-(6-propoxyhexyl)piperidin-2-yl]methyl acetate?
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-(6-propoxyhexyl)piperidin-2-yl]methyl acetate has a molecular weight of 473.56 g/mol, XLogP of 2.02, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-(6-propoxyhexyl)piperidin-2-yl]methyl acetate is sourced from PubChem (CID 11754610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).