methyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate

C18H25NO11 — CID 155011878

IUPACmethyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)=O)[C@@H](N)[C@H](C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C18H25NO11/c1-8(20)26-7-14(28-10(3)22)16(29-11(4)23)17-15(19)12(27-9(2)21)6-13(30-17)18(24)25-5/h6,12,14-17H,7,19H2,1-5H3/t12-,14?,15+,16?,17+/m0/s1
InChIKeyQMASPAUDMCZAAA-DOAKTBNESA-N
MW431.39 g/mol
LogP-0.87
Rot. Bonds8

About methyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 155011878) has the molecular formula C18H25NO11 and a molecular weight of 431.39 g/mol. Its IUPAC name is methyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID155011878
Molecular FormulaC18H25NO11
Molecular Weight431.39 g/mol
Exact Mass431.14
IUPAC Namemethyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)=O)[C@@H](N)[C@H](C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C18H25NO11/c1-8(20)26-7-14(28-10(3)22)16(29-11(4)23)17-15(19)12(27-9(2)21)6-13(30-17)18(24)25-5/h6,12,14-17H,7,19H2,1-5H3/t12-,14?,15+,16?,17+/m0/s1
InChIKeyQMASPAUDMCZAAA-DOAKTBNESA-N
XLogP-0.87
TPSA166.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.39
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 155011878) is methyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](OC(C)=O)[C@@H](N)[C@H](C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is QMASPAUDMCZAAA-DOAKTBNESA-N. The full InChI is InChI=1S/C18H25NO11/c1-8(20)26-7-14(28-10(3)22)16(29-11(4)23)17-15(19)12(27-9(2)21)6-13(30-17)18(24)25-5/h6,12,14-17H,7,19H2,1-5H3/t12-,14?,15+,16?,17+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 431.39 g/mol, XLogP of -0.87, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 155011878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).