[(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate

C15H19NO5 — CID 139409454

IUPAC[(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate
SMILESC=CCO[C@H]1OC[C@H](N)[C@H](O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C15H19NO5/c1-2-8-19-15-13(12(17)11(16)9-20-15)21-14(18)10-6-4-3-5-7-10/h2-7,11-13,15,17H,1,8-9,16H2/t11-,12-,13-,15-/m0/s1
InChIKeyAQBVOSSDGTZWGR-ABHRYQDASA-N
MW293.32 g/mol
LogP0.46
Rot. Bonds5

About [(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate

[(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate (PubChem CID 139409454) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate
PubChem CID139409454
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name[(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate
SMILESC=CCO[C@H]1OC[C@H](N)[C@H](O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C15H19NO5/c1-2-8-19-15-13(12(17)11(16)9-20-15)21-14(18)10-6-4-3-5-7-10/h2-7,11-13,15,17H,1,8-9,16H2/t11-,12-,13-,15-/m0/s1
InChIKeyAQBVOSSDGTZWGR-ABHRYQDASA-N
XLogP0.46
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
CID 10893046
[(3S,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl] benzoate
CID 134852831
[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate
CID 102303682
[(2R,3R,4S,5S)-2-benzoyloxy-4,5-dihydroxyoxan-3-yl] benzoate
CID 101108085
[(2R,4aR,6S,7R,8S,8aS)-6-[[(2R,4aR,6R,7R,8S,8aR)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 177446296
[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11465558
[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11163924
[(6S,8aS)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 174139244
[(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate
CID 102593782
[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate
CID 70302229
[(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 101199931
sodium;[(2R,4S,5S)-5-azido-3-benzoyloxy-2-prop-2-enoxyoxan-4-yl] benzoate;[(2R,4S,5R)-3-benzoyloxy-5-methyl-2-prop-2-enoxyoxan-4-yl] benzoate;deuterio(fluoro)methane;azide
CID 158096044

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate (CID 139409454) is [(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate is C=CCO[C@H]1OC[C@H](N)[C@H](O)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate?
The InChIKey is AQBVOSSDGTZWGR-ABHRYQDASA-N. The full InChI is InChI=1S/C15H19NO5/c1-2-8-19-15-13(12(17)11(16)9-20-15)21-14(18)10-6-4-3-5-7-10/h2-7,11-13,15,17H,1,8-9,16H2/t11-,12-,13-,15-/m0/s1.
What are the key properties of [(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate?
[(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate has a molecular weight of 293.32 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate is sourced from PubChem (CID 139409454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).