[(2R,3R,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxonon-8-en-4-yl] prop-2-enoate

C12H17NO7 — CID 126599530

IUPAC[(2R,3R,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxonon-8-en-4-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](N)C(=O)C(=O)C=C
InChIInChI=1S/C12H17NO7/c1-3-6(15)10(18)9(13)12(20-8(17)4-2)11(19)7(16)5-14/h3-4,7,9,11-12,14,16,19H,1-2,5,13H2/t7-,9+,11-,12-/m1/s1
InChIKeyJWWDJURGBZPMTA-OAIFWDMCSA-N
MW287.27 g/mol
LogP-2.55
Rot. Bonds9

About [(2R,3R,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxonon-8-en-4-yl] prop-2-enoate

[(2R,3R,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxonon-8-en-4-yl] prop-2-enoate (PubChem CID 126599530) has the molecular formula C12H17NO7 and a molecular weight of 287.27 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxonon-8-en-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxonon-8-en-4-yl] prop-2-enoate
PubChem CID126599530
Molecular FormulaC12H17NO7
Molecular Weight287.27 g/mol
Exact Mass287.10
IUPAC Name[(2R,3R,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxonon-8-en-4-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](N)C(=O)C(=O)C=C
InChIInChI=1S/C12H17NO7/c1-3-6(15)10(18)9(13)12(20-8(17)4-2)11(19)7(16)5-14/h3-4,7,9,11-12,14,16,19H,1-2,5,13H2/t7-,9+,11-,12-/m1/s1
InChIKeyJWWDJURGBZPMTA-OAIFWDMCSA-N
XLogP-2.55
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-2.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate
CID 87428118
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate
CID 54377750
[(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate
CID 87646128
(2,3-dihydroxy-1-trimethylsilylpropyl) prop-2-enoate
CID 175874420
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)
CID 175773611
[(2R,3S,4S,5S)-6-hydroxy-2,3,4,5-tetra(prop-2-enoyloxy)hexyl] prop-2-enoate
CID 133126600
(2-amino-1-hydroxy-2-oxoethyl) prop-2-enoate
CID 87299763
[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 91617241
[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate
CID 87644162
4-[(2S,3S,4R,5R)-2,3-bis(3-carboxyprop-2-enoyloxy)-4,5,6-trihydroxyhexoxy]-4-oxobut-2-enoic acid
CID 91449850
(2S,3S,4S)-2-amino-3,4,5-trihydroxypentanoic acid
CID 11126623
prop-2-enamide;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87644652

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxonon-8-en-4-yl] prop-2-enoate?
The IUPAC name of [(2R,3R,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxonon-8-en-4-yl] prop-2-enoate (CID 126599530) is [(2R,3R,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxonon-8-en-4-yl] prop-2-enoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxonon-8-en-4-yl] prop-2-enoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxonon-8-en-4-yl] prop-2-enoate is C=CC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](N)C(=O)C(=O)C=C.
What is the InChIKey of [(2R,3R,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxonon-8-en-4-yl] prop-2-enoate?
The InChIKey is JWWDJURGBZPMTA-OAIFWDMCSA-N. The full InChI is InChI=1S/C12H17NO7/c1-3-6(15)10(18)9(13)12(20-8(17)4-2)11(19)7(16)5-14/h3-4,7,9,11-12,14,16,19H,1-2,5,13H2/t7-,9+,11-,12-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxonon-8-en-4-yl] prop-2-enoate?
[(2R,3R,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxonon-8-en-4-yl] prop-2-enoate has a molecular weight of 287.27 g/mol, XLogP of -2.55, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxonon-8-en-4-yl] prop-2-enoate is sourced from PubChem (CID 126599530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).