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

C15H23NO7 — CID 70146832

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

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

[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-3-hydroxy-6-prop-2-enyloxan-2-yl]methyl acetate (PubChem CID 70146832) 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-3-hydroxy-6-prop-2-enyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-3-hydroxy-6-prop-2-enyloxan-2-yl]methyl acetate
PubChem CID70146832
Molecular FormulaC15H23NO7
Molecular Weight329.35 g/mol
Exact Mass329.15
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-3-hydroxy-6-prop-2-enyloxan-2-yl]methyl acetate
SMILESC=CC[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@@H]1NC(C)=O
InChIInChI=1S/C15H23NO7/c1-5-6-11-13(16-8(2)17)15(22-10(4)19)14(20)12(23-11)7-21-9(3)18/h5,11-15,20H,1,6-7H2,2-4H3,(H,16,17)/t11-,12+,13+,14+,15+/m0/s1
InChIKeySKIMGJZDXWYNHI-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-3-hydroxy-6-prop-2-enyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-3-hydroxy-6-prop-2-enyloxan-2-yl]methyl acetate (CID 70146832) is [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-3-hydroxy-6-prop-2-enyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-3-hydroxy-6-prop-2-enyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-3-hydroxy-6-prop-2-enyloxan-2-yl]methyl acetate is C=CC[C@@H]1O[C@H](COC(C)=O)[C@@H](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-3-hydroxy-6-prop-2-enyloxan-2-yl]methyl acetate?
The InChIKey is SKIMGJZDXWYNHI-NJVJYBDUSA-N. The full InChI is InChI=1S/C15H23NO7/c1-5-6-11-13(16-8(2)17)15(22-10(4)19)14(20)12(23-11)7-21-9(3)18/h5,11-15,20H,1,6-7H2,2-4H3,(H,16,17)/t11-,12+,13+,14+,15+/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-3-hydroxy-6-prop-2-enyloxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-3-hydroxy-6-prop-2-enyloxan-2-yl]methyl 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-3-hydroxy-6-prop-2-enyloxan-2-yl]methyl acetate is sourced from PubChem (CID 70146832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).