[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate

C17H25NO8 — CID 11291679

IUPAC[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate
SMILESC=CC[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C17H25NO8/c1-6-7-13-15(18-9(2)19)17(25-12(5)22)16(24-11(4)21)14(26-13)8-23-10(3)20/h6,13-17H,1,7-8H2,2-5H3,(H,18,19)/t13-,14-,15+,16+,17-/m1/s1
InChIKeyOOXMXCKVYWWEGG-UHDSXZAQSA-N
MW371.39 g/mol
LogP0.26
Rot. Bonds7

About [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate (PubChem CID 11291679) has the molecular formula C17H25NO8 and a molecular weight of 371.39 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate
PubChem CID11291679
Molecular FormulaC17H25NO8
Molecular Weight371.39 g/mol
Exact Mass371.16
IUPAC Name[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate
SMILESC=CC[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C17H25NO8/c1-6-7-13-15(18-9(2)19)17(25-12(5)22)16(24-11(4)21)14(26-13)8-23-10(3)20/h6,13-17H,1,7-8H2,2-5H3,(H,18,19)/t13-,14-,15+,16+,17-/m1/s1
InChIKeyOOXMXCKVYWWEGG-UHDSXZAQSA-N
XLogP0.26
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate (CID 11291679) is [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate is C=CC[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate?
The InChIKey is OOXMXCKVYWWEGG-UHDSXZAQSA-N. The full InChI is InChI=1S/C17H25NO8/c1-6-7-13-15(18-9(2)19)17(25-12(5)22)16(24-11(4)21)14(26-13)8-23-10(3)20/h6,13-17H,1,7-8H2,2-5H3,(H,18,19)/t13-,14-,15+,16+,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate has a molecular weight of 371.39 g/mol, XLogP of 0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate is sourced from PubChem (CID 11291679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).