[(2R,3R,4S,5R)-3,4,5-tri(butanoyloxy)-6-[2-[methyl(prop-2-ynyl)amino]ethoxy]oxan-2-yl]methyl butanoate

C28H45NO10 — CID 146629292

IUPAC[(2R,3R,4S,5R)-3,4,5-tri(butanoyloxy)-6-[2-[methyl(prop-2-ynyl)amino]ethoxy]oxan-2-yl]methyl butanoate
SMILESC#CCN(C)CCOC1O[C@H](COC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C28H45NO10/c1-7-12-21(30)35-19-20-25(37-22(31)13-8-2)26(38-23(32)14-9-3)27(39-24(33)15-10-4)28(36-20)34-18-17-29(6)16-11-5/h5,20,25-28H,7-10,12-19H2,1-4,6H3/t20-,25-,26+,27-,28?/m1/s1
InChIKeyXHALBWSLNYJIBE-IVOTZNQUSA-N
MW555.67 g/mol
LogP2.77
Rot. Bonds18

About [(2R,3R,4S,5R)-3,4,5-tri(butanoyloxy)-6-[2-[methyl(prop-2-ynyl)amino]ethoxy]oxan-2-yl]methyl butanoate

[(2R,3R,4S,5R)-3,4,5-tri(butanoyloxy)-6-[2-[methyl(prop-2-ynyl)amino]ethoxy]oxan-2-yl]methyl butanoate (PubChem CID 146629292) has the molecular formula C28H45NO10 and a molecular weight of 555.67 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-tri(butanoyloxy)-6-[2-[methyl(prop-2-ynyl)amino]ethoxy]oxan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-tri(butanoyloxy)-6-[2-[methyl(prop-2-ynyl)amino]ethoxy]oxan-2-yl]methyl butanoate
PubChem CID146629292
Molecular FormulaC28H45NO10
Molecular Weight555.67 g/mol
Exact Mass555.30
IUPAC Name[(2R,3R,4S,5R)-3,4,5-tri(butanoyloxy)-6-[2-[methyl(prop-2-ynyl)amino]ethoxy]oxan-2-yl]methyl butanoate
SMILESC#CCN(C)CCOC1O[C@H](COC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C28H45NO10/c1-7-12-21(30)35-19-20-25(37-22(31)13-8-2)26(38-23(32)14-9-3)27(39-24(33)15-10-4)28(36-20)34-18-17-29(6)16-11-5/h5,20,25-28H,7-10,12-19H2,1-4,6H3/t20-,25-,26+,27-,28?/m1/s1
InChIKeyXHALBWSLNYJIBE-IVOTZNQUSA-N
XLogP2.77
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-tri(butanoyloxy)-6-[2-[methyl(prop-2-ynyl)amino]ethoxy]oxan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-tri(butanoyloxy)-6-[2-[methyl(prop-2-ynyl)amino]ethoxy]oxan-2-yl]methyl butanoate (CID 146629292) is [(2R,3R,4S,5R)-3,4,5-tri(butanoyloxy)-6-[2-[methyl(prop-2-ynyl)amino]ethoxy]oxan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-tri(butanoyloxy)-6-[2-[methyl(prop-2-ynyl)amino]ethoxy]oxan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-tri(butanoyloxy)-6-[2-[methyl(prop-2-ynyl)amino]ethoxy]oxan-2-yl]methyl butanoate is C#CCN(C)CCOC1O[C@H](COC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-tri(butanoyloxy)-6-[2-[methyl(prop-2-ynyl)amino]ethoxy]oxan-2-yl]methyl butanoate?
The InChIKey is XHALBWSLNYJIBE-IVOTZNQUSA-N. The full InChI is InChI=1S/C28H45NO10/c1-7-12-21(30)35-19-20-25(37-22(31)13-8-2)26(38-23(32)14-9-3)27(39-24(33)15-10-4)28(36-20)34-18-17-29(6)16-11-5/h5,20,25-28H,7-10,12-19H2,1-4,6H3/t20-,25-,26+,27-,28?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-tri(butanoyloxy)-6-[2-[methyl(prop-2-ynyl)amino]ethoxy]oxan-2-yl]methyl butanoate?
[(2R,3R,4S,5R)-3,4,5-tri(butanoyloxy)-6-[2-[methyl(prop-2-ynyl)amino]ethoxy]oxan-2-yl]methyl butanoate has a molecular weight of 555.67 g/mol, XLogP of 2.77, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-tri(butanoyloxy)-6-[2-[methyl(prop-2-ynyl)amino]ethoxy]oxan-2-yl]methyl butanoate is sourced from PubChem (CID 146629292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).