butyl 5-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoate

C17H31NO8 — CID 90248226

IUPACbutyl 5-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoate
SMILESCCCCOC(=O)CCCCOC1OC(COC(C)=O)C(O)C(O)C1N
InChIInChI=1S/C17H31NO8/c1-3-4-8-23-13(20)7-5-6-9-24-17-14(18)16(22)15(21)12(26-17)10-25-11(2)19/h12,14-17,21-22H,3-10,18H2,1-2H3
InChIKeyMFCSHPIBARKYSX-UHFFFAOYSA-N
MW377.43 g/mol
LogP-0.15
Rot. Bonds11

About butyl 5-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoate

butyl 5-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoate (PubChem CID 90248226) has the molecular formula C17H31NO8 and a molecular weight of 377.43 g/mol. Its IUPAC name is butyl 5-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoate.

Molecular Properties

Compound Namebutyl 5-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoate
PubChem CID90248226
Molecular FormulaC17H31NO8
Molecular Weight377.43 g/mol
Exact Mass377.20
IUPAC Namebutyl 5-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoate
SMILESCCCCOC(=O)CCCCOC1OC(COC(C)=O)C(O)C(O)C1N
InChIInChI=1S/C17H31NO8/c1-3-4-8-23-13(20)7-5-6-9-24-17-14(18)16(22)15(21)12(26-17)10-25-11(2)19/h12,14-17,21-22H,3-10,18H2,1-2H3
InChIKeyMFCSHPIBARKYSX-UHFFFAOYSA-N
XLogP-0.15
TPSA137.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650121
[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate
CID 101206625
(2R,3S,4R,5R,6R)-5-amino-6-butoxy-2-(hydroxymethyl)oxane-3,4-diol
CID 10879084
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650128
trimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium
CID 175686072
3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium
CID 71716025
3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium
CID 175686226
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 10860995
(3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate
CID 123724883
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 67800551

Frequently Asked Questions

What is the IUPAC name of butyl 5-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoate?
The IUPAC name of butyl 5-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoate (CID 90248226) is butyl 5-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoate.
What is the SMILES notation for butyl 5-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoate?
The canonical SMILES for butyl 5-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoate is CCCCOC(=O)CCCCOC1OC(COC(C)=O)C(O)C(O)C1N.
What is the InChIKey of butyl 5-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoate?
The InChIKey is MFCSHPIBARKYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO8/c1-3-4-8-23-13(20)7-5-6-9-24-17-14(18)16(22)15(21)12(26-17)10-25-11(2)19/h12,14-17,21-22H,3-10,18H2,1-2H3.
What are the key properties of butyl 5-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoate?
butyl 5-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoate has a molecular weight of 377.43 g/mol, XLogP of -0.15, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoate is sourced from PubChem (CID 90248226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).