[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]oxan-3-yl] acetate

C17H22N4O8 — CID 141443984

IUPAC[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]oxan-3-yl] acetate
SMILESC=CC(=O)NCc1cn([C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)nn1
InChIInChI=1S/C17H22N4O8/c1-5-14(25)18-6-12-7-21(20-19-12)17-16(29-11(4)24)15(28-10(3)23)13(8-26-17)27-9(2)22/h5,7,13,15-17H,1,6,8H2,2-4H3,(H,18,25)/t13-,15-,16+,17+/m0/s1
InChIKeyQLOSMKNLBFWZHS-QMCVQRASSA-N
MW410.38 g/mol
LogP-0.60
Rot. Bonds7

About [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]oxan-3-yl] acetate

[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]oxan-3-yl] acetate (PubChem CID 141443984) has the molecular formula C17H22N4O8 and a molecular weight of 410.38 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]oxan-3-yl] acetate
PubChem CID141443984
Molecular FormulaC17H22N4O8
Molecular Weight410.38 g/mol
Exact Mass410.14
IUPAC Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]oxan-3-yl] acetate
SMILESC=CC(=O)NCc1cn([C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)nn1
InChIInChI=1S/C17H22N4O8/c1-5-14(25)18-6-12-7-21(20-19-12)17-16(29-11(4)24)15(28-10(3)23)13(8-26-17)27-9(2)22/h5,7,13,15-17H,1,6,8H2,2-4H3,(H,18,25)/t13-,15-,16+,17+/m0/s1
InChIKeyQLOSMKNLBFWZHS-QMCVQRASSA-N
XLogP-0.60
TPSA147.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.38
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]oxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]oxan-3-yl] acetate (CID 141443984) is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]oxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]oxan-3-yl] acetate is C=CC(=O)NCc1cn([C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)nn1.
What is the InChIKey of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]oxan-3-yl] acetate?
The InChIKey is QLOSMKNLBFWZHS-QMCVQRASSA-N. The full InChI is InChI=1S/C17H22N4O8/c1-5-14(25)18-6-12-7-21(20-19-12)17-16(29-11(4)24)15(28-10(3)23)13(8-26-17)27-9(2)22/h5,7,13,15-17H,1,6,8H2,2-4H3,(H,18,25)/t13-,15-,16+,17+/m0/s1.
What are the key properties of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]oxan-3-yl] acetate?
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]oxan-3-yl] acetate has a molecular weight of 410.38 g/mol, XLogP of -0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]oxan-3-yl] acetate is sourced from PubChem (CID 141443984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).