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

C15H23NO7 — CID 70146008

IUPAC[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate
SMILESC=CC[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O
InChIInChI=1S/C15H23NO7/c1-5-6-11-13(16-8(2)18)15(22-10(4)20)14(21-9(3)19)12(7-17)23-11/h5,11-15,17H,1,6-7H2,2-4H3,(H,16,18)/t11-,12+,13+,14+,15+/m0/s1
InChIKeyGASGUCGMISJDNS-NJVJYBDUSA-N
MW329.35 g/mol
LogP-0.31
Rot. Bonds6

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

[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate (PubChem CID 70146008) has the molecular formula C15H23NO7 and a molecular weight of 329.35 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate
PubChem CID70146008
Molecular FormulaC15H23NO7
Molecular Weight329.35 g/mol
Exact Mass329.15
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate
SMILESC=CC[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O
InChIInChI=1S/C15H23NO7/c1-5-6-11-13(16-8(2)18)15(22-10(4)20)14(21-9(3)19)12(7-17)23-11/h5,11-15,17H,1,6-7H2,2-4H3,(H,16,18)/t11-,12+,13+,14+,15+/m0/s1
InChIKeyGASGUCGMISJDNS-NJVJYBDUSA-N
XLogP-0.31
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate (CID 70146008) is [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate is C=CC[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate?
The InChIKey is GASGUCGMISJDNS-NJVJYBDUSA-N. The full InChI is InChI=1S/C15H23NO7/c1-5-6-11-13(16-8(2)18)15(22-10(4)20)14(21-9(3)19)12(7-17)23-11/h5,11-15,17H,1,6-7H2,2-4H3,(H,16,18)/t11-,12+,13+,14+,15+/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate?
[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate has a molecular weight of 329.35 g/mol, XLogP of -0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate is sourced from PubChem (CID 70146008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).